2-[[1-(hydroxymethyl)cyclopropyl]methylamino]-4-nitrobenzoic acid

C12H14N2O5 — CID 113313321

IUPAC2-[[1-(hydroxymethyl)cyclopropyl]methylamino]-4-nitrobenzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])cc1NCC1(CO)CC1
InChIInChI=1S/C12H14N2O5/c15-7-12(3-4-12)6-13-10-5-8(14(18)19)1-2-9(10)11(16)17/h1-2,5,13,15H,3-4,6-7H2,(H,16,17)
InChIKeyWBMOCIZLZQQRRC-UHFFFAOYSA-N
MW266.25 g/mol
LogP1.48
Rot. Bonds6

About 2-[[1-(hydroxymethyl)cyclopropyl]methylamino]-4-nitrobenzoic acid

2-[[1-(hydroxymethyl)cyclopropyl]methylamino]-4-nitrobenzoic acid (PubChem CID 113313321) has the molecular formula C12H14N2O5 and a molecular weight of 266.25 g/mol. Its IUPAC name is 2-[[1-(hydroxymethyl)cyclopropyl]methylamino]-4-nitrobenzoic acid.

Molecular Properties

Compound Name2-[[1-(hydroxymethyl)cyclopropyl]methylamino]-4-nitrobenzoic acid
PubChem CID113313321
Molecular FormulaC12H14N2O5
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Name2-[[1-(hydroxymethyl)cyclopropyl]methylamino]-4-nitrobenzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])cc1NCC1(CO)CC1
InChIInChI=1S/C12H14N2O5/c15-7-12(3-4-12)6-13-10-5-8(14(18)19)1-2-9(10)11(16)17/h1-2,5,13,15H,3-4,6-7H2,(H,16,17)
InChIKeyWBMOCIZLZQQRRC-UHFFFAOYSA-N
XLogP1.48
TPSA112.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 51.48
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

[1-[(2-methyl-4-nitroanilino)methyl]cyclopropyl]methanol
CID 79479093
4-bromo-2-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzoic acid
CID 114907469
2-(5-hydroxypentylamino)-4-nitrobenzoic acid
CID 107317971
4-nitro-2-(2-phenylethylamino)benzoic acid
CID 24749556
2-[(2-methoxy-2-methylpropyl)amino]-4-nitrobenzoic acid
CID 113450366
2-(3-hydroxybutylamino)-4-nitrobenzoic acid
CID 64912934
4-nitro-2-(2,3,3-trimethylbutylamino)benzoic acid
CID 83144511
2-chloro-N-[[1-(hydroxymethyl)cyclopentyl]methyl]-4-nitrobenzamide
CID 115359343
4-nitro-2-(2-thiomorpholin-4-ylethylamino)benzoic acid
CID 106325840
2-[[1-(hydroxymethyl)cyclohexyl]methylamino]-4-methoxybenzoic acid
CID 103968378
4-nitro-2-(thiolan-2-ylmethylamino)benzoic acid
CID 80585301
[1-[[(5-nitro-1,3-benzoxazol-2-yl)amino]methyl]cyclopropyl]methanol
CID 115455192

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(hydroxymethyl)cyclopropyl]methylamino]-4-nitrobenzoic acid?
The IUPAC name of 2-[[1-(hydroxymethyl)cyclopropyl]methylamino]-4-nitrobenzoic acid (CID 113313321) is 2-[[1-(hydroxymethyl)cyclopropyl]methylamino]-4-nitrobenzoic acid.
What is the SMILES notation for 2-[[1-(hydroxymethyl)cyclopropyl]methylamino]-4-nitrobenzoic acid?
The canonical SMILES for 2-[[1-(hydroxymethyl)cyclopropyl]methylamino]-4-nitrobenzoic acid is O=C(O)c1ccc([N+](=O)[O-])cc1NCC1(CO)CC1.
What is the InChIKey of 2-[[1-(hydroxymethyl)cyclopropyl]methylamino]-4-nitrobenzoic acid?
The InChIKey is WBMOCIZLZQQRRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5/c15-7-12(3-4-12)6-13-10-5-8(14(18)19)1-2-9(10)11(16)17/h1-2,5,13,15H,3-4,6-7H2,(H,16,17).
What are the key properties of 2-[[1-(hydroxymethyl)cyclopropyl]methylamino]-4-nitrobenzoic acid?
2-[[1-(hydroxymethyl)cyclopropyl]methylamino]-4-nitrobenzoic acid has a molecular weight of 266.25 g/mol, XLogP of 1.48, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(hydroxymethyl)cyclopropyl]methylamino]-4-nitrobenzoic acid is sourced from PubChem (CID 113313321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).