5-[(1-hydroxycyclopentyl)methyl-methylamino]-2-nitrobenzoic acid

C14H18N2O5 — CID 114949869

IUPAC5-[(1-hydroxycyclopentyl)methyl-methylamino]-2-nitrobenzoic acid
SMILESCN(CC1(O)CCCC1)c1ccc([N+](=O)[O-])c(C(=O)O)c1
InChIInChI=1S/C14H18N2O5/c1-15(9-14(19)6-2-3-7-14)10-4-5-12(16(20)21)11(8-10)13(17)18/h4-5,8,19H,2-3,6-7,9H2,1H3,(H,17,18)
InChIKeyNUHJVTWMLWJTTO-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.03
Rot. Bonds5

About 5-[(1-hydroxycyclopentyl)methyl-methylamino]-2-nitrobenzoic acid

5-[(1-hydroxycyclopentyl)methyl-methylamino]-2-nitrobenzoic acid (PubChem CID 114949869) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 5-[(1-hydroxycyclopentyl)methyl-methylamino]-2-nitrobenzoic acid.

Molecular Properties

Compound Name5-[(1-hydroxycyclopentyl)methyl-methylamino]-2-nitrobenzoic acid
PubChem CID114949869
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name5-[(1-hydroxycyclopentyl)methyl-methylamino]-2-nitrobenzoic acid
SMILESCN(CC1(O)CCCC1)c1ccc([N+](=O)[O-])c(C(=O)O)c1
InChIInChI=1S/C14H18N2O5/c1-15(9-14(19)6-2-3-7-14)10-4-5-12(16(20)21)11(8-10)13(17)18/h4-5,8,19H,2-3,6-7,9H2,1H3,(H,17,18)
InChIKeyNUHJVTWMLWJTTO-UHFFFAOYSA-N
XLogP2.03
TPSA103.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.03
H-Bond Donors ≤ 52
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-[(N-methyl-4-nitroanilino)methyl]cyclopentan-1-ol
CID 115868650
1-[(5-methoxy-N-methyl-2-nitroanilino)methyl]cyclopentan-1-ol
CID 115868661
[5-[(2,4-difluorophenyl)methyl-methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 51120965
[5-[methyl(oxan-2-ylmethyl)amino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 133271715
4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2-methylbenzoic acid
CID 114949896
1-[(3-methoxy-N-methyl-5-nitroanilino)methyl]cyclopentan-1-ol
CID 114952080
5-[methyl(piperidin-4-yl)amino]-2-nitrobenzoic acid
CID 61404765
[5-[methyl-[(2-morpholin-4-ylphenyl)methyl]amino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 55883107
5-[cyclobutyl(2-hydroxyethyl)amino]-2-nitrobenzoic acid
CID 102863201
1-[(2-bromo-N,5-dimethyl-4-nitroanilino)methyl]cyclopentan-1-ol
CID 103269574
4-[methyl-[3-(methylamino)propyl]amino]-2-nitrobenzoic acid
CID 113419658
1-[5-[2-hydroxyethyl(methyl)amino]-2-nitrophenyl]ethanone
CID 104613534

Frequently Asked Questions

What is the IUPAC name of 5-[(1-hydroxycyclopentyl)methyl-methylamino]-2-nitrobenzoic acid?
The IUPAC name of 5-[(1-hydroxycyclopentyl)methyl-methylamino]-2-nitrobenzoic acid (CID 114949869) is 5-[(1-hydroxycyclopentyl)methyl-methylamino]-2-nitrobenzoic acid.
What is the SMILES notation for 5-[(1-hydroxycyclopentyl)methyl-methylamino]-2-nitrobenzoic acid?
The canonical SMILES for 5-[(1-hydroxycyclopentyl)methyl-methylamino]-2-nitrobenzoic acid is CN(CC1(O)CCCC1)c1ccc([N+](=O)[O-])c(C(=O)O)c1.
What is the InChIKey of 5-[(1-hydroxycyclopentyl)methyl-methylamino]-2-nitrobenzoic acid?
The InChIKey is NUHJVTWMLWJTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-15(9-14(19)6-2-3-7-14)10-4-5-12(16(20)21)11(8-10)13(17)18/h4-5,8,19H,2-3,6-7,9H2,1H3,(H,17,18).
What are the key properties of 5-[(1-hydroxycyclopentyl)methyl-methylamino]-2-nitrobenzoic acid?
5-[(1-hydroxycyclopentyl)methyl-methylamino]-2-nitrobenzoic acid has a molecular weight of 294.31 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-hydroxycyclopentyl)methyl-methylamino]-2-nitrobenzoic acid is sourced from PubChem (CID 114949869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).