2-(4-bromo-N-cyclopentyl-2-nitroanilino)acetic acid

C13H15BrN2O4 — CID 60839858

IUPAC2-(4-bromo-N-cyclopentyl-2-nitroanilino)acetic acid
SMILESO=C(O)CN(c1ccc(Br)cc1[N+](=O)[O-])C1CCCC1
InChIInChI=1S/C13H15BrN2O4/c14-9-5-6-11(12(7-9)16(19)20)15(8-13(17)18)10-3-1-2-4-10/h5-7,10H,1-4,8H2,(H,17,18)
InChIKeyKRRDASURKBDMPN-UHFFFAOYSA-N
MW343.18 g/mol
LogP3.19
Rot. Bonds5

About 2-(4-bromo-N-cyclopentyl-2-nitroanilino)acetic acid

2-(4-bromo-N-cyclopentyl-2-nitroanilino)acetic acid (PubChem CID 60839858) has the molecular formula C13H15BrN2O4 and a molecular weight of 343.18 g/mol. Its IUPAC name is 2-(4-bromo-N-cyclopentyl-2-nitroanilino)acetic acid.

Molecular Properties

Compound Name2-(4-bromo-N-cyclopentyl-2-nitroanilino)acetic acid
PubChem CID60839858
Molecular FormulaC13H15BrN2O4
Molecular Weight343.18 g/mol
Exact Mass342.02
IUPAC Name2-(4-bromo-N-cyclopentyl-2-nitroanilino)acetic acid
SMILESO=C(O)CN(c1ccc(Br)cc1[N+](=O)[O-])C1CCCC1
InChIInChI=1S/C13H15BrN2O4/c14-9-5-6-11(12(7-9)16(19)20)15(8-13(17)18)10-3-1-2-4-10/h5-7,10H,1-4,8H2,(H,17,18)
InChIKeyKRRDASURKBDMPN-UHFFFAOYSA-N
XLogP3.19
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.18
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-(N-cyclopentyl-4-iodo-2-nitroanilino)acetic acid
CID 66065842
2-(4-bromo-N-cyclobutyl-2-nitroanilino)ethanol
CID 102675210
2-[4-bromo-N-(cyclopropylmethyl)-2-nitroanilino]acetic acid
CID 43656320
3-(5-bromo-N-cyclopropyl-2-nitroanilino)propanoic acid
CID 65341758
4-bromo-N-cyclopropyl-N-(2-methylpropyl)-2-nitroaniline
CID 63463503
4-bromo-N-cyclobutyl-N-methyl-2-nitroaniline
CID 115658423
2-(5-bromo-2-carbamoyl-N-cyclopentylanilino)acetic acid
CID 114900912
2-[4-bromo-2-nitro-N-(oxan-4-yl)anilino]acetaldehyde
CID 122587142
2-(4-bromo-N-butan-2-yl-2-nitroanilino)acetic acid
CID 55024985
2-(N-cyclopentyl-4-nitroanilino)acetic acid
CID 60838150
2-(N-cyclopropyl-5-fluoro-2-nitroanilino)acetic acid
CID 55067678
1-[4-[cyclopentyl(ethyl)amino]-3-nitrophenyl]ethanone
CID 43541256

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-N-cyclopentyl-2-nitroanilino)acetic acid?
The IUPAC name of 2-(4-bromo-N-cyclopentyl-2-nitroanilino)acetic acid (CID 60839858) is 2-(4-bromo-N-cyclopentyl-2-nitroanilino)acetic acid.
What is the SMILES notation for 2-(4-bromo-N-cyclopentyl-2-nitroanilino)acetic acid?
The canonical SMILES for 2-(4-bromo-N-cyclopentyl-2-nitroanilino)acetic acid is O=C(O)CN(c1ccc(Br)cc1[N+](=O)[O-])C1CCCC1.
What is the InChIKey of 2-(4-bromo-N-cyclopentyl-2-nitroanilino)acetic acid?
The InChIKey is KRRDASURKBDMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O4/c14-9-5-6-11(12(7-9)16(19)20)15(8-13(17)18)10-3-1-2-4-10/h5-7,10H,1-4,8H2,(H,17,18).
What are the key properties of 2-(4-bromo-N-cyclopentyl-2-nitroanilino)acetic acid?
2-(4-bromo-N-cyclopentyl-2-nitroanilino)acetic acid has a molecular weight of 343.18 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-N-cyclopentyl-2-nitroanilino)acetic acid is sourced from PubChem (CID 60839858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).