3-chloro-6-[[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]pyridine-2-carbonitrile

C15H13ClN4O4 — CID 133331575

IUPAC3-chloro-6-[[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]pyridine-2-carbonitrile
SMILESN#Cc1nc(NC(CO)C(O)c2ccc([N+](=O)[O-])cc2)ccc1Cl
InChIInChI=1S/C15H13ClN4O4/c16-11-5-6-14(18-12(11)7-17)19-13(8-21)15(22)9-1-3-10(4-2-9)20(23)24/h1-6,13,15,21-22H,8H2,(H,18,19)
InChIKeyUWTYWFNFMSBDJJ-UHFFFAOYSA-N
MW348.75 g/mol
LogP2.02
Rot. Bonds6

About 3-chloro-6-[[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]pyridine-2-carbonitrile

3-chloro-6-[[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]pyridine-2-carbonitrile (PubChem CID 133331575) has the molecular formula C15H13ClN4O4 and a molecular weight of 348.75 g/mol. Its IUPAC name is 3-chloro-6-[[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-chloro-6-[[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]pyridine-2-carbonitrile
PubChem CID133331575
Molecular FormulaC15H13ClN4O4
Molecular Weight348.75 g/mol
Exact Mass348.06
IUPAC Name3-chloro-6-[[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]pyridine-2-carbonitrile
SMILESN#Cc1nc(NC(CO)C(O)c2ccc([N+](=O)[O-])cc2)ccc1Cl
InChIInChI=1S/C15H13ClN4O4/c16-11-5-6-14(18-12(11)7-17)19-13(8-21)15(22)9-1-3-10(4-2-9)20(23)24/h1-6,13,15,21-22H,8H2,(H,18,19)
InChIKeyUWTYWFNFMSBDJJ-UHFFFAOYSA-N
XLogP2.02
TPSA132.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.75
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(6-chloro-2-cyclopropylpyrimidin-4-yl)amino]-1-(4-nitrophenyl)propane-1,3-diol
CID 133434233
(1S,2R)-2-[(3,4-dichlorophenyl)methylamino]-1-(4-nitrophenyl)propane-1,3-diol
CID 31085704
3-chloro-6-[[(2S)-1-hydroxypropan-2-yl]amino]pyridine-2-carbonitrile
CID 130638110
2-chloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-hydroxyacetamide
CID 170454742
2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(1,2,3-13C3)propan-2-yl]acetamide
CID 136985356
2-nitro-1-(4-nitrophenyl)propane-1,3-diol
CID 13468905
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
CID 4335
(1S,2S)-2-(ethylamino)-1-(4-nitrophenyl)propane-1,3-diol;propane
CID 159352873
sodium;2,2-dichloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;hydride
CID 174959839
4-chloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1H-pyrazole-5-carboxamide
CID 19479404
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]methanesulfonamide
CID 3022661
3-amino-6-[(1-hydroxy-3-methylbutan-2-yl)amino]pyridine-2-carbonitrile
CID 103468731

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-[[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]pyridine-2-carbonitrile?
The IUPAC name of 3-chloro-6-[[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]pyridine-2-carbonitrile (CID 133331575) is 3-chloro-6-[[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]pyridine-2-carbonitrile.
What is the SMILES notation for 3-chloro-6-[[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]pyridine-2-carbonitrile?
The canonical SMILES for 3-chloro-6-[[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]pyridine-2-carbonitrile is N#Cc1nc(NC(CO)C(O)c2ccc([N+](=O)[O-])cc2)ccc1Cl.
What is the InChIKey of 3-chloro-6-[[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]pyridine-2-carbonitrile?
The InChIKey is UWTYWFNFMSBDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4O4/c16-11-5-6-14(18-12(11)7-17)19-13(8-21)15(22)9-1-3-10(4-2-9)20(23)24/h1-6,13,15,21-22H,8H2,(H,18,19).
What are the key properties of 3-chloro-6-[[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]pyridine-2-carbonitrile?
3-chloro-6-[[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]pyridine-2-carbonitrile has a molecular weight of 348.75 g/mol, XLogP of 2.02, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-[[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]pyridine-2-carbonitrile is sourced from PubChem (CID 133331575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).