4-(6-amino-2-chloro-5-nitro-3-pyridinyl)-3,4-dihydroxybutanenitrile

C9H9ClN4O4 — CID 171901686

IUPAC4-(6-amino-2-chloro-5-nitro-3-pyridinyl)-3,4-dihydroxybutanenitrile
SMILESN#CCC(O)C(O)c1cc([N+](=O)[O-])c(N)nc1Cl
InChIInChI=1S/C9H9ClN4O4/c10-8-4(7(16)6(15)1-2-11)3-5(14(17)18)9(12)13-8/h3,6-7,15-16H,1H2,(H2,12,13)
InChIKeyOYHIVPYDCNMQGW-UHFFFAOYSA-N
MW272.65 g/mol
LogP0.53
Rot. Bonds4

About 4-(6-amino-2-chloro-5-nitro-3-pyridinyl)-3,4-dihydroxybutanenitrile

4-(6-amino-2-chloro-5-nitro-3-pyridinyl)-3,4-dihydroxybutanenitrile (PubChem CID 171901686) has the molecular formula C9H9ClN4O4 and a molecular weight of 272.65 g/mol. Its IUPAC name is 4-(6-amino-2-chloro-5-nitro-3-pyridinyl)-3,4-dihydroxybutanenitrile.

Molecular Properties

Compound Name4-(6-amino-2-chloro-5-nitro-3-pyridinyl)-3,4-dihydroxybutanenitrile
PubChem CID171901686
Molecular FormulaC9H9ClN4O4
Molecular Weight272.65 g/mol
Exact Mass272.03
IUPAC Name4-(6-amino-2-chloro-5-nitro-3-pyridinyl)-3,4-dihydroxybutanenitrile
SMILESN#CCC(O)C(O)c1cc([N+](=O)[O-])c(N)nc1Cl
InChIInChI=1S/C9H9ClN4O4/c10-8-4(7(16)6(15)1-2-11)3-5(14(17)18)9(12)13-8/h3,6-7,15-16H,1H2,(H2,12,13)
InChIKeyOYHIVPYDCNMQGW-UHFFFAOYSA-N
XLogP0.53
TPSA146.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.65
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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

ethyl 3-(6-amino-2-chloro-5-nitro-3-pyridinyl)-2,3-dihydroxypropanoate
CID 171866820
6-chloro-5-(difluoromethyl)-3-nitropyridin-2-amine
CID 119012355
4-(5-fluoro-2-nitrophenyl)-3,4-dihydroxybutanenitrile
CID 171901410
4-(2-amino-3-methyl-5-nitrophenyl)-3,4-dihydroxybutanenitrile
CID 171901601
4-(6-chloro-2-methyl-5-nitro-3-pyridinyl)-3,4-dihydroxybutanamide
CID 171899800
5,6-dichloro-3-nitropyridin-2-amine
CID 15392047
4-(2-chloro-6-nitrophenyl)-3,4-dihydroxybutanenitrile
CID 171901415
9H-fluoren-9-ylmethyl N-[4-(6-amino-2-chloro-5-nitro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171887354
1-(6-chloro-2-methyl-5-nitro-3-pyridinyl)-4-sulfanylbutane-1,2-diol
CID 171874718
4-(3-formyl-4-hydroxy-5-nitrophenyl)-3,4-dihydroxybutanenitrile
CID 171901883
1-(2-amino-5-chloro-3-nitrophenyl)propane-1,2,3-triol
CID 170818467
4-(3-formyl-2-hydroxy-5-nitrophenyl)-3,4-dihydroxybutanenitrile
CID 171901884

Frequently Asked Questions

What is the IUPAC name of 4-(6-amino-2-chloro-5-nitro-3-pyridinyl)-3,4-dihydroxybutanenitrile?
The IUPAC name of 4-(6-amino-2-chloro-5-nitro-3-pyridinyl)-3,4-dihydroxybutanenitrile (CID 171901686) is 4-(6-amino-2-chloro-5-nitro-3-pyridinyl)-3,4-dihydroxybutanenitrile.
What is the SMILES notation for 4-(6-amino-2-chloro-5-nitro-3-pyridinyl)-3,4-dihydroxybutanenitrile?
The canonical SMILES for 4-(6-amino-2-chloro-5-nitro-3-pyridinyl)-3,4-dihydroxybutanenitrile is N#CCC(O)C(O)c1cc([N+](=O)[O-])c(N)nc1Cl.
What is the InChIKey of 4-(6-amino-2-chloro-5-nitro-3-pyridinyl)-3,4-dihydroxybutanenitrile?
The InChIKey is OYHIVPYDCNMQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN4O4/c10-8-4(7(16)6(15)1-2-11)3-5(14(17)18)9(12)13-8/h3,6-7,15-16H,1H2,(H2,12,13).
What are the key properties of 4-(6-amino-2-chloro-5-nitro-3-pyridinyl)-3,4-dihydroxybutanenitrile?
4-(6-amino-2-chloro-5-nitro-3-pyridinyl)-3,4-dihydroxybutanenitrile has a molecular weight of 272.65 g/mol, XLogP of 0.53, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-amino-2-chloro-5-nitro-3-pyridinyl)-3,4-dihydroxybutanenitrile is sourced from PubChem (CID 171901686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).