4-[[2-(hydroxymethyl)-4-methylanilino]methyl]-3-nitrobenzoic acid

C16H16N2O5 — CID 24766377

IUPAC4-[[2-(hydroxymethyl)-4-methylanilino]methyl]-3-nitrobenzoic acid
SMILESCc1ccc(NCc2ccc(C(=O)O)cc2[N+](=O)[O-])c(CO)c1
InChIInChI=1S/C16H16N2O5/c1-10-2-5-14(13(6-10)9-19)17-8-12-4-3-11(16(20)21)7-15(12)18(22)23/h2-7,17,19H,8-9H2,1H3,(H,20,21)
InChIKeyAZAOELUFCSKOID-UHFFFAOYSA-N
MW316.31 g/mol
LogP2.71
Rot. Bonds6

About 4-[[2-(hydroxymethyl)-4-methylanilino]methyl]-3-nitrobenzoic acid

4-[[2-(hydroxymethyl)-4-methylanilino]methyl]-3-nitrobenzoic acid (PubChem CID 24766377) has the molecular formula C16H16N2O5 and a molecular weight of 316.31 g/mol. Its IUPAC name is 4-[[2-(hydroxymethyl)-4-methylanilino]methyl]-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-[[2-(hydroxymethyl)-4-methylanilino]methyl]-3-nitrobenzoic acid
PubChem CID24766377
Molecular FormulaC16H16N2O5
Molecular Weight316.31 g/mol
Exact Mass316.11
IUPAC Name4-[[2-(hydroxymethyl)-4-methylanilino]methyl]-3-nitrobenzoic acid
SMILESCc1ccc(NCc2ccc(C(=O)O)cc2[N+](=O)[O-])c(CO)c1
InChIInChI=1S/C16H16N2O5/c1-10-2-5-14(13(6-10)9-19)17-8-12-4-3-11(16(20)21)7-15(12)18(22)23/h2-7,17,19H,8-9H2,1H3,(H,20,21)
InChIKeyAZAOELUFCSKOID-UHFFFAOYSA-N
XLogP2.71
TPSA112.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

N-[4-methyl-2-[(2-nitrophenyl)methylamino]phenyl]acetamide
CID 71981762
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CID 115912338
tert-butyl 4-(hydroxymethyl)-3-nitrobenzoate
CID 22672699
4-(4-methyl-2-nitroanilino)benzoic acid
CID 43172016
4-(aminomethyl)-3-nitrobenzoic acid;hydrochloride
CID 146047931
4-[(4-bromo-2-nitrophenyl)methylamino]benzoic acid
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3-nitro-4-pentylbenzoic acid
CID 70306199
4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrobenzoic acid
CID 60844887
4-(hydroxymethyl)-3-nitro-N-oxobenzamide
CID 118508346
3-nitro-4-prop-2-enylbenzoic acid
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4-(2,2-dimethylhydrazinyl)-3-nitrobenzoic acid
CID 83015837
3-nitro-4-(pyrrolidin-1-ylmethyl)benzoic acid
CID 21182684

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(hydroxymethyl)-4-methylanilino]methyl]-3-nitrobenzoic acid?
The IUPAC name of 4-[[2-(hydroxymethyl)-4-methylanilino]methyl]-3-nitrobenzoic acid (CID 24766377) is 4-[[2-(hydroxymethyl)-4-methylanilino]methyl]-3-nitrobenzoic acid.
What is the SMILES notation for 4-[[2-(hydroxymethyl)-4-methylanilino]methyl]-3-nitrobenzoic acid?
The canonical SMILES for 4-[[2-(hydroxymethyl)-4-methylanilino]methyl]-3-nitrobenzoic acid is Cc1ccc(NCc2ccc(C(=O)O)cc2[N+](=O)[O-])c(CO)c1.
What is the InChIKey of 4-[[2-(hydroxymethyl)-4-methylanilino]methyl]-3-nitrobenzoic acid?
The InChIKey is AZAOELUFCSKOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5/c1-10-2-5-14(13(6-10)9-19)17-8-12-4-3-11(16(20)21)7-15(12)18(22)23/h2-7,17,19H,8-9H2,1H3,(H,20,21).
What are the key properties of 4-[[2-(hydroxymethyl)-4-methylanilino]methyl]-3-nitrobenzoic acid?
4-[[2-(hydroxymethyl)-4-methylanilino]methyl]-3-nitrobenzoic acid has a molecular weight of 316.31 g/mol, XLogP of 2.71, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(hydroxymethyl)-4-methylanilino]methyl]-3-nitrobenzoic acid is sourced from PubChem (CID 24766377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).