2-[4-(morpholine-4-carbonyl)-2,7-dinitrofluoren-9-ylidene]propanedinitrile

C21H13N5O6 — CID 4136209

IUPAC2-[4-(morpholine-4-carbonyl)-2,7-dinitrofluoren-9-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1c2cc([N+](=O)[O-])ccc2-c2c(C(=O)N3CCOCC3)cc([N+](=O)[O-])cc21
InChIInChI=1S/C21H13N5O6/c22-10-12(11-23)19-16-7-13(25(28)29)1-2-15(16)20-17(19)8-14(26(30)31)9-18(20)21(27)24-3-5-32-6-4-24/h1-2,7-9H,3-6H2
InChIKeyJQKUQTZEOKSGFV-UHFFFAOYSA-N
MW431.36 g/mol
LogP2.80
Rot. Bonds3

About 2-[4-(morpholine-4-carbonyl)-2,7-dinitrofluoren-9-ylidene]propanedinitrile

2-[4-(morpholine-4-carbonyl)-2,7-dinitrofluoren-9-ylidene]propanedinitrile (PubChem CID 4136209) has the molecular formula C21H13N5O6 and a molecular weight of 431.36 g/mol. Its IUPAC name is 2-[4-(morpholine-4-carbonyl)-2,7-dinitrofluoren-9-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[4-(morpholine-4-carbonyl)-2,7-dinitrofluoren-9-ylidene]propanedinitrile
PubChem CID4136209
Molecular FormulaC21H13N5O6
Molecular Weight431.36 g/mol
Exact Mass431.09
IUPAC Name2-[4-(morpholine-4-carbonyl)-2,7-dinitrofluoren-9-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1c2cc([N+](=O)[O-])ccc2-c2c(C(=O)N3CCOCC3)cc([N+](=O)[O-])cc21
InChIInChI=1S/C21H13N5O6/c22-10-12(11-23)19-16-7-13(25(28)29)1-2-15(16)20-17(19)8-14(26(30)31)9-18(20)21(27)24-3-5-32-6-4-24/h1-2,7-9H,3-6H2
InChIKeyJQKUQTZEOKSGFV-UHFFFAOYSA-N
XLogP2.80
TPSA163.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.36
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', '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

(2-chloro-5-nitrophenyl)-morpholin-4-ylmethanone
CID 736596
4-(morpholine-4-carbonyl)-2,5,7-trinitrofluoren-9-one
CID 2775587
[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-morpholin-4-ylmethanone
CID 2920059
(2-methyl-3,5-dinitrophenyl)-morpholin-4-ylmethanone
CID 3642904
2-chloro-N-[2-(morpholine-4-carbonyl)phenyl]-5-nitrobenzamide
CID 4676090
[4-(3,5-dichlorophenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone
CID 59793554
(4-methylpiperazin-4-ium-1-yl)-(2-morpholin-4-yl-5-nitrophenyl)methanone
CID 7413761
2-methyl-N-[2-(morpholine-4-carbonyl)phenyl]-5-nitrobenzamide
CID 60596512
4-(2-chloro-4-nitrobenzoyl)morpholine-2-carbonitrile
CID 78945982
[4-(4-methylphenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone
CID 44580260
(2-chloro-5-nitrophenyl)-thiomorpholin-4-ylmethanone
CID 28787276
[1-[1-(2-chloro-4-nitrobenzoyl)piperidin-4-yl]piperidin-4-yl]-morpholin-4-ylmethanone
CID 42881304

Frequently Asked Questions

What is the IUPAC name of 2-[4-(morpholine-4-carbonyl)-2,7-dinitrofluoren-9-ylidene]propanedinitrile?
The IUPAC name of 2-[4-(morpholine-4-carbonyl)-2,7-dinitrofluoren-9-ylidene]propanedinitrile (CID 4136209) is 2-[4-(morpholine-4-carbonyl)-2,7-dinitrofluoren-9-ylidene]propanedinitrile.
What is the SMILES notation for 2-[4-(morpholine-4-carbonyl)-2,7-dinitrofluoren-9-ylidene]propanedinitrile?
The canonical SMILES for 2-[4-(morpholine-4-carbonyl)-2,7-dinitrofluoren-9-ylidene]propanedinitrile is N#CC(C#N)=C1c2cc([N+](=O)[O-])ccc2-c2c(C(=O)N3CCOCC3)cc([N+](=O)[O-])cc21.
What is the InChIKey of 2-[4-(morpholine-4-carbonyl)-2,7-dinitrofluoren-9-ylidene]propanedinitrile?
The InChIKey is JQKUQTZEOKSGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N5O6/c22-10-12(11-23)19-16-7-13(25(28)29)1-2-15(16)20-17(19)8-14(26(30)31)9-18(20)21(27)24-3-5-32-6-4-24/h1-2,7-9H,3-6H2.
What are the key properties of 2-[4-(morpholine-4-carbonyl)-2,7-dinitrofluoren-9-ylidene]propanedinitrile?
2-[4-(morpholine-4-carbonyl)-2,7-dinitrofluoren-9-ylidene]propanedinitrile has a molecular weight of 431.36 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(morpholine-4-carbonyl)-2,7-dinitrofluoren-9-ylidene]propanedinitrile is sourced from PubChem (CID 4136209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).