4-[(6-hydrazinyl-5-nitropyrimidin-4-yl)amino]benzoic acid

C11H10N6O4 — CID 22534779

IUPAC4-[(6-hydrazinyl-5-nitropyrimidin-4-yl)amino]benzoic acid
SMILESNNc1ncnc(Nc2ccc(C(=O)O)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C11H10N6O4/c12-16-10-8(17(20)21)9(13-5-14-10)15-7-3-1-6(2-4-7)11(18)19/h1-5H,12H2,(H,18,19)(H2,13,14,15,16)
InChIKeyXMDOFABSRRGUPX-UHFFFAOYSA-N
MW290.24 g/mol
LogP1.11
Rot. Bonds5

About 4-[(6-hydrazinyl-5-nitropyrimidin-4-yl)amino]benzoic acid

4-[(6-hydrazinyl-5-nitropyrimidin-4-yl)amino]benzoic acid (PubChem CID 22534779) has the molecular formula C11H10N6O4 and a molecular weight of 290.24 g/mol. Its IUPAC name is 4-[(6-hydrazinyl-5-nitropyrimidin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(6-hydrazinyl-5-nitropyrimidin-4-yl)amino]benzoic acid
PubChem CID22534779
Molecular FormulaC11H10N6O4
Molecular Weight290.24 g/mol
Exact Mass290.08
IUPAC Name4-[(6-hydrazinyl-5-nitropyrimidin-4-yl)amino]benzoic acid
SMILESNNc1ncnc(Nc2ccc(C(=O)O)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C11H10N6O4/c12-16-10-8(17(20)21)9(13-5-14-10)15-7-3-1-6(2-4-7)11(18)19/h1-5H,12H2,(H,18,19)(H2,13,14,15,16)
InChIKeyXMDOFABSRRGUPX-UHFFFAOYSA-N
XLogP1.11
TPSA156.30 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 51.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[(6-hydrazinyl-5-nitropyrimidin-4-yl)amino]benzoic acid with MolForge

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Related Compounds

4-[[6-(2-tert-butylhydrazinyl)-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 22537571
4-[[6-(dimethylamino)-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 23489023
4-[[6-[3,5-bis(methoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 23486438
4-[[6-(naphthalen-1-ylamino)-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 22527627
4-[[6-[(2-chloro-3-pyridinyl)amino]-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 22539093
4-[[6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 22533997
4-[[6-[2-(2-methylbenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 22535327
4-[[6-[2-(furan-2-carbonyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 22536812
1-[4-[[6-(4-methylanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 22532835
4-[[6-[bis(cyanomethyl)amino]-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 23493421
4-[[6-(4-methylphenoxy)-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 22537455
1-[4-[(6-amino-5-nitropyrimidin-4-yl)amino]phenyl]ethanone
CID 4061492

Frequently Asked Questions

What is the IUPAC name of 4-[(6-hydrazinyl-5-nitropyrimidin-4-yl)amino]benzoic acid?
The IUPAC name of 4-[(6-hydrazinyl-5-nitropyrimidin-4-yl)amino]benzoic acid (CID 22534779) is 4-[(6-hydrazinyl-5-nitropyrimidin-4-yl)amino]benzoic acid.
What is the SMILES notation for 4-[(6-hydrazinyl-5-nitropyrimidin-4-yl)amino]benzoic acid?
The canonical SMILES for 4-[(6-hydrazinyl-5-nitropyrimidin-4-yl)amino]benzoic acid is NNc1ncnc(Nc2ccc(C(=O)O)cc2)c1[N+](=O)[O-].
What is the InChIKey of 4-[(6-hydrazinyl-5-nitropyrimidin-4-yl)amino]benzoic acid?
The InChIKey is XMDOFABSRRGUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N6O4/c12-16-10-8(17(20)21)9(13-5-14-10)15-7-3-1-6(2-4-7)11(18)19/h1-5H,12H2,(H,18,19)(H2,13,14,15,16).
What are the key properties of 4-[(6-hydrazinyl-5-nitropyrimidin-4-yl)amino]benzoic acid?
4-[(6-hydrazinyl-5-nitropyrimidin-4-yl)amino]benzoic acid has a molecular weight of 290.24 g/mol, XLogP of 1.11, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-hydrazinyl-5-nitropyrimidin-4-yl)amino]benzoic acid is sourced from PubChem (CID 22534779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).