2-[[6-[(4-chlorophenyl)methylamino]-3-nitro-2-pyridinyl]amino]acetic acid

C14H13ClN4O4 — CID 4638929

IUPAC2-[[6-[(4-chlorophenyl)methylamino]-3-nitro-2-pyridinyl]amino]acetic acid
SMILESO=C(O)CNc1nc(NCc2ccc(Cl)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H13ClN4O4/c15-10-3-1-9(2-4-10)7-16-12-6-5-11(19(22)23)14(18-12)17-8-13(20)21/h1-6H,7-8H2,(H,20,21)(H2,16,17,18)
InChIKeyVRPQFBIQTRSXNZ-UHFFFAOYSA-N
MW336.74 g/mol
LogP2.75
Rot. Bonds7

About 2-[[6-[(4-chlorophenyl)methylamino]-3-nitro-2-pyridinyl]amino]acetic acid

2-[[6-[(4-chlorophenyl)methylamino]-3-nitro-2-pyridinyl]amino]acetic acid (PubChem CID 4638929) has the molecular formula C14H13ClN4O4 and a molecular weight of 336.74 g/mol. Its IUPAC name is 2-[[6-[(4-chlorophenyl)methylamino]-3-nitro-2-pyridinyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-[(4-chlorophenyl)methylamino]-3-nitro-2-pyridinyl]amino]acetic acid
PubChem CID4638929
Molecular FormulaC14H13ClN4O4
Molecular Weight336.74 g/mol
Exact Mass336.06
IUPAC Name2-[[6-[(4-chlorophenyl)methylamino]-3-nitro-2-pyridinyl]amino]acetic acid
SMILESO=C(O)CNc1nc(NCc2ccc(Cl)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H13ClN4O4/c15-10-3-1-9(2-4-10)7-16-12-6-5-11(19(22)23)14(18-12)17-8-13(20)21/h1-6H,7-8H2,(H,20,21)(H2,16,17,18)
InChIKeyVRPQFBIQTRSXNZ-UHFFFAOYSA-N
XLogP2.75
TPSA117.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.74
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(4-chlorophenyl)methylamino]-3-nitro-2-pyridinyl]amino]acetic acid?
The IUPAC name of 2-[[6-[(4-chlorophenyl)methylamino]-3-nitro-2-pyridinyl]amino]acetic acid (CID 4638929) is 2-[[6-[(4-chlorophenyl)methylamino]-3-nitro-2-pyridinyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-[(4-chlorophenyl)methylamino]-3-nitro-2-pyridinyl]amino]acetic acid?
The canonical SMILES for 2-[[6-[(4-chlorophenyl)methylamino]-3-nitro-2-pyridinyl]amino]acetic acid is O=C(O)CNc1nc(NCc2ccc(Cl)cc2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[[6-[(4-chlorophenyl)methylamino]-3-nitro-2-pyridinyl]amino]acetic acid?
The InChIKey is VRPQFBIQTRSXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4O4/c15-10-3-1-9(2-4-10)7-16-12-6-5-11(19(22)23)14(18-12)17-8-13(20)21/h1-6H,7-8H2,(H,20,21)(H2,16,17,18).
What are the key properties of 2-[[6-[(4-chlorophenyl)methylamino]-3-nitro-2-pyridinyl]amino]acetic acid?
2-[[6-[(4-chlorophenyl)methylamino]-3-nitro-2-pyridinyl]amino]acetic acid has a molecular weight of 336.74 g/mol, XLogP of 2.75, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(4-chlorophenyl)methylamino]-3-nitro-2-pyridinyl]amino]acetic acid is sourced from PubChem (CID 4638929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).