[2-hydroxy-3-[3-[(2,4,5,7-tetranitrofluoren-9-ylidene)amino]propylamino]propyl] 2-methylprop-2-enoate

C23H22N6O11 — CID 102531130

IUPAC[2-hydroxy-3-[3-[(2,4,5,7-tetranitrofluoren-9-ylidene)amino]propylamino]propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)CNCCCN=C1c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2-c2c1cc([N+](=O)[O-])cc2[N+](=O)[O-]
InChIInChI=1S/C23H22N6O11/c1-12(2)23(31)40-11-15(30)10-24-4-3-5-25-22-16-6-13(26(32)33)8-18(28(36)37)20(16)21-17(22)7-14(27(34)35)9-19(21)29(38)39/h6-9,15,24,30H,1,3-5,10-11H2,2H3
InChIKeyHTERUWSMRFKCQV-UHFFFAOYSA-N
MW558.46 g/mol
LogP2.60
Rot. Bonds13

About [2-hydroxy-3-[3-[(2,4,5,7-tetranitrofluoren-9-ylidene)amino]propylamino]propyl] 2-methylprop-2-enoate

[2-hydroxy-3-[3-[(2,4,5,7-tetranitrofluoren-9-ylidene)amino]propylamino]propyl] 2-methylprop-2-enoate (PubChem CID 102531130) has the molecular formula C23H22N6O11 and a molecular weight of 558.46 g/mol. Its IUPAC name is [2-hydroxy-3-[3-[(2,4,5,7-tetranitrofluoren-9-ylidene)amino]propylamino]propyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-hydroxy-3-[3-[(2,4,5,7-tetranitrofluoren-9-ylidene)amino]propylamino]propyl] 2-methylprop-2-enoate
PubChem CID102531130
Molecular FormulaC23H22N6O11
Molecular Weight558.46 g/mol
Exact Mass558.13
IUPAC Name[2-hydroxy-3-[3-[(2,4,5,7-tetranitrofluoren-9-ylidene)amino]propylamino]propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)CNCCCN=C1c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2-c2c1cc([N+](=O)[O-])cc2[N+](=O)[O-]
InChIInChI=1S/C23H22N6O11/c1-12(2)23(31)40-11-15(30)10-24-4-3-5-25-22-16-6-13(26(32)33)8-18(28(36)37)20(16)21-17(22)7-14(27(34)35)9-19(21)29(38)39/h6-9,15,24,30H,1,3-5,10-11H2,2H3
InChIKeyHTERUWSMRFKCQV-UHFFFAOYSA-N
XLogP2.60
TPSA243.48 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.46
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-[(2,4,5,7-tetranitrofluoren-9-ylidene)amino]oxybutan-2-one
CID 89366286
[(E)-2-hydroxy-12-[[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]amino]dodec-8-enyl] 2-methylprop-2-enoate
CID 159679404
2,4,5,7-tetranitrofluoren-9-one;2-[(2,4,5,7-tetranitrofluoren-9-ylidene)amino]oxypropanoic acid
CID 158805147
2-(4-nitroanilino)ethyl 2-methylprop-2-enoate
CID 57224509
(2R)-1-[6-[[(2R)-2-hydroxy-3-(4-nitrophenoxy)propyl]amino]hexylamino]-3-(4-nitrophenoxy)propan-2-ol
CID 42558482
(2R)-2-[(E)-(2,4,7-trinitrofluoren-9-ylidene)amino]oxypropanoic acid
CID 98538931
(2-hydroxy-3-methoxypropyl) 2-methylprop-2-enoate
CID 15315335
N-(2-methoxyphenyl)-2,4,5,7-tetranitrofluoren-9-imine
CID 59920571
2-[[(2S)-2,3-dihydroxypropyl]amino]ethyl 2-methylprop-2-enoate
CID 163863615
1-O,3-O-bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 5-O-methyl benzene-1,3,5-tricarboxylate
CID 59248463
7-[4-[2-(4-nitrophenyl)ethenyl]anilino]heptyl 2-methylprop-2-enoate
CID 67899243
[3-(2-anilinoanilino)-2-hydroxypropyl] 2-methylprop-2-enoate
CID 154035424

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[3-[(2,4,5,7-tetranitrofluoren-9-ylidene)amino]propylamino]propyl] 2-methylprop-2-enoate?
The IUPAC name of [2-hydroxy-3-[3-[(2,4,5,7-tetranitrofluoren-9-ylidene)amino]propylamino]propyl] 2-methylprop-2-enoate (CID 102531130) is [2-hydroxy-3-[3-[(2,4,5,7-tetranitrofluoren-9-ylidene)amino]propylamino]propyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-hydroxy-3-[3-[(2,4,5,7-tetranitrofluoren-9-ylidene)amino]propylamino]propyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-hydroxy-3-[3-[(2,4,5,7-tetranitrofluoren-9-ylidene)amino]propylamino]propyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(O)CNCCCN=C1c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2-c2c1cc([N+](=O)[O-])cc2[N+](=O)[O-].
What is the InChIKey of [2-hydroxy-3-[3-[(2,4,5,7-tetranitrofluoren-9-ylidene)amino]propylamino]propyl] 2-methylprop-2-enoate?
The InChIKey is HTERUWSMRFKCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O11/c1-12(2)23(31)40-11-15(30)10-24-4-3-5-25-22-16-6-13(26(32)33)8-18(28(36)37)20(16)21-17(22)7-14(27(34)35)9-19(21)29(38)39/h6-9,15,24,30H,1,3-5,10-11H2,2H3.
What are the key properties of [2-hydroxy-3-[3-[(2,4,5,7-tetranitrofluoren-9-ylidene)amino]propylamino]propyl] 2-methylprop-2-enoate?
[2-hydroxy-3-[3-[(2,4,5,7-tetranitrofluoren-9-ylidene)amino]propylamino]propyl] 2-methylprop-2-enoate has a molecular weight of 558.46 g/mol, XLogP of 2.60, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-[3-[(2,4,5,7-tetranitrofluoren-9-ylidene)amino]propylamino]propyl] 2-methylprop-2-enoate is sourced from PubChem (CID 102531130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).