2-[(5-chloro-2-nitrophenyl)methylamino]-2-cyclopropylacetic acid

C12H13ClN2O4 — CID 79580843

IUPAC2-[(5-chloro-2-nitrophenyl)methylamino]-2-cyclopropylacetic acid
SMILESO=C(O)C(NCc1cc(Cl)ccc1[N+](=O)[O-])C1CC1
InChIInChI=1S/C12H13ClN2O4/c13-9-3-4-10(15(18)19)8(5-9)6-14-11(12(16)17)7-1-2-7/h3-5,7,11,14H,1-2,6H2,(H,16,17)
InChIKeyPKRQMPQGOTUPRB-UHFFFAOYSA-N
MW284.70 g/mol
LogP2.20
Rot. Bonds6

About 2-[(5-chloro-2-nitrophenyl)methylamino]-2-cyclopropylacetic acid

2-[(5-chloro-2-nitrophenyl)methylamino]-2-cyclopropylacetic acid (PubChem CID 79580843) has the molecular formula C12H13ClN2O4 and a molecular weight of 284.70 g/mol. Its IUPAC name is 2-[(5-chloro-2-nitrophenyl)methylamino]-2-cyclopropylacetic acid.

Molecular Properties

Compound Name2-[(5-chloro-2-nitrophenyl)methylamino]-2-cyclopropylacetic acid
PubChem CID79580843
Molecular FormulaC12H13ClN2O4
Molecular Weight284.70 g/mol
Exact Mass284.06
IUPAC Name2-[(5-chloro-2-nitrophenyl)methylamino]-2-cyclopropylacetic acid
SMILESO=C(O)C(NCc1cc(Cl)ccc1[N+](=O)[O-])C1CC1
InChIInChI=1S/C12H13ClN2O4/c13-9-3-4-10(15(18)19)8(5-9)6-14-11(12(16)17)7-1-2-7/h3-5,7,11,14H,1-2,6H2,(H,16,17)
InChIKeyPKRQMPQGOTUPRB-UHFFFAOYSA-N
XLogP2.20
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.70
LogP ≤ 52.20
H-Bond Donors ≤ 52
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

(2S)-2-[(5-chloro-2-nitrophenyl)methylamino]propanoic acid
CID 83194014
2-(5-chloro-2-nitroanilino)-2-cyclopropylacetic acid
CID 115469364
2-(4-chloro-2-nitroanilino)-2-cyclopropylacetic acid
CID 62697134
2-cyclopropyl-2-[(2-fluoro-3-nitrophenyl)methylamino]acetic acid
CID 107350116
ethyl 2-[(5-chloro-2-nitrophenyl)methylamino]propanoate
CID 10062570
N-[(5-chloro-2-nitrophenyl)methyl]-3,3-dimethylbutan-2-amine
CID 115670389
4-chloro-2-(3-chloro-3-cyclopropylpropyl)-1-nitrobenzene
CID 79580938
2-[(2-chloro-5-fluorophenyl)methylamino]-2-cyclopropylacetic acid
CID 102616831
2-[(5-chloro-2-nitrophenyl)methylcarbamoylamino]acetic acid
CID 79583127
[1-[(5-chloro-2-nitrophenyl)methylamino]-4-methylcyclohexyl]methanol
CID 79556482
4-[(5-chloro-2-nitrophenyl)methylamino]-5-phenylpentanoic acid
CID 122045687
N-[(5-chloro-2-nitrophenyl)methyl]-2-cyclopropyloxolan-3-amine
CID 103580888

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-nitrophenyl)methylamino]-2-cyclopropylacetic acid?
The IUPAC name of 2-[(5-chloro-2-nitrophenyl)methylamino]-2-cyclopropylacetic acid (CID 79580843) is 2-[(5-chloro-2-nitrophenyl)methylamino]-2-cyclopropylacetic acid.
What is the SMILES notation for 2-[(5-chloro-2-nitrophenyl)methylamino]-2-cyclopropylacetic acid?
The canonical SMILES for 2-[(5-chloro-2-nitrophenyl)methylamino]-2-cyclopropylacetic acid is O=C(O)C(NCc1cc(Cl)ccc1[N+](=O)[O-])C1CC1.
What is the InChIKey of 2-[(5-chloro-2-nitrophenyl)methylamino]-2-cyclopropylacetic acid?
The InChIKey is PKRQMPQGOTUPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O4/c13-9-3-4-10(15(18)19)8(5-9)6-14-11(12(16)17)7-1-2-7/h3-5,7,11,14H,1-2,6H2,(H,16,17).
What are the key properties of 2-[(5-chloro-2-nitrophenyl)methylamino]-2-cyclopropylacetic acid?
2-[(5-chloro-2-nitrophenyl)methylamino]-2-cyclopropylacetic acid has a molecular weight of 284.70 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-nitrophenyl)methylamino]-2-cyclopropylacetic acid is sourced from PubChem (CID 79580843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).