2-[(2-chloro-3-nitro-4-pyridinyl)amino]ethylcarbamic acid

C8H9ClN4O4 — CID 87285994

IUPAC2-[(2-chloro-3-nitro-4-pyridinyl)amino]ethylcarbamic acid
SMILESO=C(O)NCCNc1ccnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C8H9ClN4O4/c9-7-6(13(16)17)5(1-2-11-7)10-3-4-12-8(14)15/h1-2,12H,3-4H2,(H,10,11)(H,14,15)
InChIKeyVLHPHYSCOXJUIR-UHFFFAOYSA-N
MW260.64 g/mol
LogP1.32
Rot. Bonds5

About 2-[(2-chloro-3-nitro-4-pyridinyl)amino]ethylcarbamic acid

2-[(2-chloro-3-nitro-4-pyridinyl)amino]ethylcarbamic acid (PubChem CID 87285994) has the molecular formula C8H9ClN4O4 and a molecular weight of 260.64 g/mol. Its IUPAC name is 2-[(2-chloro-3-nitro-4-pyridinyl)amino]ethylcarbamic acid.

Molecular Properties

Compound Name2-[(2-chloro-3-nitro-4-pyridinyl)amino]ethylcarbamic acid
PubChem CID87285994
Molecular FormulaC8H9ClN4O4
Molecular Weight260.64 g/mol
Exact Mass260.03
IUPAC Name2-[(2-chloro-3-nitro-4-pyridinyl)amino]ethylcarbamic acid
SMILESO=C(O)NCCNc1ccnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C8H9ClN4O4/c9-7-6(13(16)17)5(1-2-11-7)10-3-4-12-8(14)15/h1-2,12H,3-4H2,(H,10,11)(H,14,15)
InChIKeyVLHPHYSCOXJUIR-UHFFFAOYSA-N
XLogP1.32
TPSA117.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.64
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-N-(2-methoxyethyl)-3-nitropyridin-4-amine
CID 87404808
ethyl 2-[(2-chloro-3-nitro-4-pyridinyl)amino]acetate
CID 142740113
2-chloro-N-[(4-methyl-2-pyridinyl)methyl]-3-nitropyridin-4-amine
CID 178028899
2-chloro-3-nitropyridine-4-carboxylic acid;nitrous acid
CID 175487239
2-chloro-3-nitro-N,N-bis(prop-2-enyl)pyridine-4-carboxamide
CID 64857246
2-chloro-3-nitro-N-(2-propan-2-yloxyethyl)pyridine-4-carboxamide
CID 113429004
2-chloro-3-nitro-N-(2,2,3,3-tetrafluoropropyl)pyridine-4-carboxamide
CID 103528773
2-chloro-N-(1-cyclopropylpropyl)-3-nitropyridin-4-amine
CID 18001633
2-chloro-N-(4-methylsulfanylbutyl)-3-nitropyridine-4-carboxamide
CID 113247231
2-chloro-3-nitro-N-(2-pyridin-2-ylethyl)pyridine-4-carboxamide
CID 64868063
2-chloro-N-(5-methylhexyl)-3-nitropyridine-4-carboxamide
CID 79209646
2-chloro-N-[(4-hydroxyphenyl)methyl]-3-nitropyridine-4-carboxamide
CID 115735377

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-3-nitro-4-pyridinyl)amino]ethylcarbamic acid?
The IUPAC name of 2-[(2-chloro-3-nitro-4-pyridinyl)amino]ethylcarbamic acid (CID 87285994) is 2-[(2-chloro-3-nitro-4-pyridinyl)amino]ethylcarbamic acid.
What is the SMILES notation for 2-[(2-chloro-3-nitro-4-pyridinyl)amino]ethylcarbamic acid?
The canonical SMILES for 2-[(2-chloro-3-nitro-4-pyridinyl)amino]ethylcarbamic acid is O=C(O)NCCNc1ccnc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 2-[(2-chloro-3-nitro-4-pyridinyl)amino]ethylcarbamic acid?
The InChIKey is VLHPHYSCOXJUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN4O4/c9-7-6(13(16)17)5(1-2-11-7)10-3-4-12-8(14)15/h1-2,12H,3-4H2,(H,10,11)(H,14,15).
What are the key properties of 2-[(2-chloro-3-nitro-4-pyridinyl)amino]ethylcarbamic acid?
2-[(2-chloro-3-nitro-4-pyridinyl)amino]ethylcarbamic acid has a molecular weight of 260.64 g/mol, XLogP of 1.32, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-3-nitro-4-pyridinyl)amino]ethylcarbamic acid is sourced from PubChem (CID 87285994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).