3-[(5-nitropyrimidin-2-yl)amino]benzoic acid

C11H8N4O4 — CID 61147349

IUPAC3-[(5-nitropyrimidin-2-yl)amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2ncc([N+](=O)[O-])cn2)c1
InChIInChI=1S/C11H8N4O4/c16-10(17)7-2-1-3-8(4-7)14-11-12-5-9(6-13-11)15(18)19/h1-6H,(H,16,17)(H,12,13,14)
InChIKeyRQGOYJWXYFSPTO-UHFFFAOYSA-N
MW260.21 g/mol
LogP1.83
Rot. Bonds4

About 3-[(5-nitropyrimidin-2-yl)amino]benzoic acid

3-[(5-nitropyrimidin-2-yl)amino]benzoic acid (PubChem CID 61147349) has the molecular formula C11H8N4O4 and a molecular weight of 260.21 g/mol. Its IUPAC name is 3-[(5-nitropyrimidin-2-yl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(5-nitropyrimidin-2-yl)amino]benzoic acid
PubChem CID61147349
Molecular FormulaC11H8N4O4
Molecular Weight260.21 g/mol
Exact Mass260.05
IUPAC Name3-[(5-nitropyrimidin-2-yl)amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2ncc([N+](=O)[O-])cn2)c1
InChIInChI=1S/C11H8N4O4/c16-10(17)7-2-1-3-8(4-7)14-11-12-5-9(6-13-11)15(18)19/h1-6H,(H,16,17)(H,12,13,14)
InChIKeyRQGOYJWXYFSPTO-UHFFFAOYSA-N
XLogP1.83
TPSA118.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.21
LogP ≤ 51.83
H-Bond Donors ≤ 52
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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Related Compounds

3-[(5-nitro-2-pyridinyl)amino]benzoic acid
CID 2858481
3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]benzoic acid
CID 154791909
2-fluoro-4-[(5-nitropyrimidin-2-yl)amino]benzoic acid
CID 107793335
3-[(3,5-dinitro-4-pyridinyl)amino]benzoic acid
CID 2857963
3-[(5-nitro-4-thiocyanatopyrimidin-2-yl)amino]benzoic acid
CID 21080657
3-(2-cyanopropan-2-yl)-N-[3-[(5-nitropyrimidin-2-yl)amino]phenyl]benzamide
CID 123994512
N-naphthalen-2-yl-5-nitropyrimidin-2-amine
CID 2863534
3-[(3-nitrobenzoyl)amino]benzoic acid;hydrochloride
CID 67278750
3-[(3-methyl-5-nitroimidazol-4-yl)amino]benzoic acid
CID 15384548
3-(3-fluoro-2-nitroanilino)benzoic acid
CID 60783255
3-[(4-nitrophenyl)sulfonylamino]benzoic acid
CID 7938678
3-[(4-cyano-3-nitro-2-pyridinyl)amino]benzoic acid
CID 82793406

Frequently Asked Questions

What is the IUPAC name of 3-[(5-nitropyrimidin-2-yl)amino]benzoic acid?
The IUPAC name of 3-[(5-nitropyrimidin-2-yl)amino]benzoic acid (CID 61147349) is 3-[(5-nitropyrimidin-2-yl)amino]benzoic acid.
What is the SMILES notation for 3-[(5-nitropyrimidin-2-yl)amino]benzoic acid?
The canonical SMILES for 3-[(5-nitropyrimidin-2-yl)amino]benzoic acid is O=C(O)c1cccc(Nc2ncc([N+](=O)[O-])cn2)c1.
What is the InChIKey of 3-[(5-nitropyrimidin-2-yl)amino]benzoic acid?
The InChIKey is RQGOYJWXYFSPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O4/c16-10(17)7-2-1-3-8(4-7)14-11-12-5-9(6-13-11)15(18)19/h1-6H,(H,16,17)(H,12,13,14).
What are the key properties of 3-[(5-nitropyrimidin-2-yl)amino]benzoic acid?
3-[(5-nitropyrimidin-2-yl)amino]benzoic acid has a molecular weight of 260.21 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-nitropyrimidin-2-yl)amino]benzoic acid is sourced from PubChem (CID 61147349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).