2-[cyclopropyl(2-hydroxyethyl)amino]-5-nitrobenzoic acid

C12H14N2O5 — CID 54994781

IUPAC2-[cyclopropyl(2-hydroxyethyl)amino]-5-nitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])ccc1N(CCO)C1CC1
InChIInChI=1S/C12H14N2O5/c15-6-5-13(8-1-2-8)11-4-3-9(14(18)19)7-10(11)12(16)17/h3-4,7-8,15H,1-2,5-6H2,(H,16,17)
InChIKeyNTTDAPGEOAGZNX-UHFFFAOYSA-N
MW266.25 g/mol
LogP1.25
Rot. Bonds6

About 2-[cyclopropyl(2-hydroxyethyl)amino]-5-nitrobenzoic acid

2-[cyclopropyl(2-hydroxyethyl)amino]-5-nitrobenzoic acid (PubChem CID 54994781) has the molecular formula C12H14N2O5 and a molecular weight of 266.25 g/mol. Its IUPAC name is 2-[cyclopropyl(2-hydroxyethyl)amino]-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-[cyclopropyl(2-hydroxyethyl)amino]-5-nitrobenzoic acid
PubChem CID54994781
Molecular FormulaC12H14N2O5
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Name2-[cyclopropyl(2-hydroxyethyl)amino]-5-nitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])ccc1N(CCO)C1CC1
InChIInChI=1S/C12H14N2O5/c15-6-5-13(8-1-2-8)11-4-3-9(14(18)19)7-10(11)12(16)17/h3-4,7-8,15H,1-2,5-6H2,(H,16,17)
InChIKeyNTTDAPGEOAGZNX-UHFFFAOYSA-N
XLogP1.25
TPSA103.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 51.25
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-[2-[cyclobutyl(2-hydroxyethyl)amino]-5-nitrophenyl]ethanone
CID 102863301
2-[N-cyclobutyl-2-(hydroxymethyl)-4-nitroanilino]ethanol
CID 102864279
2-[N-cyclobutyl-4-nitro-2-(trifluoromethyl)anilino]ethanol
CID 102869037
1-[2-[butyl(cyclopropyl)amino]-5-nitrophenyl]ethanone
CID 62872294
2-[cyclopropyl(2-hydroxyethyl)amino]benzoic acid
CID 62230361
2-[cyclopentyl(methyl)amino]-5-nitrobenzoic acid
CID 43213288
1-[2-[cyclopropyl(cyclopropylmethyl)amino]-5-nitrophenyl]ethanone
CID 64520771
3-[cyclopentyl(2-hydroxyethyl)amino]-2-nitrobenzoic acid
CID 115542324
2-[methyl(oxolan-3-yl)amino]-5-nitrobenzoic acid
CID 82740438
5-[cyclobutyl(2-hydroxyethyl)amino]-2-nitrobenzoic acid
CID 102863201
3-(N-cyclobutyl-2-fluoro-4-nitroanilino)propan-1-ol
CID 102846778
2-[cyclobutyl(2-hydroxyethyl)amino]benzoic acid
CID 102863255

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl(2-hydroxyethyl)amino]-5-nitrobenzoic acid?
The IUPAC name of 2-[cyclopropyl(2-hydroxyethyl)amino]-5-nitrobenzoic acid (CID 54994781) is 2-[cyclopropyl(2-hydroxyethyl)amino]-5-nitrobenzoic acid.
What is the SMILES notation for 2-[cyclopropyl(2-hydroxyethyl)amino]-5-nitrobenzoic acid?
The canonical SMILES for 2-[cyclopropyl(2-hydroxyethyl)amino]-5-nitrobenzoic acid is O=C(O)c1cc([N+](=O)[O-])ccc1N(CCO)C1CC1.
What is the InChIKey of 2-[cyclopropyl(2-hydroxyethyl)amino]-5-nitrobenzoic acid?
The InChIKey is NTTDAPGEOAGZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5/c15-6-5-13(8-1-2-8)11-4-3-9(14(18)19)7-10(11)12(16)17/h3-4,7-8,15H,1-2,5-6H2,(H,16,17).
What are the key properties of 2-[cyclopropyl(2-hydroxyethyl)amino]-5-nitrobenzoic acid?
2-[cyclopropyl(2-hydroxyethyl)amino]-5-nitrobenzoic acid has a molecular weight of 266.25 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl(2-hydroxyethyl)amino]-5-nitrobenzoic acid is sourced from PubChem (CID 54994781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).