2-[(2-chloro-4-nitrophenyl)methyl-prop-2-ynylamino]acetic acid

C12H11ClN2O4 — CID 79283516

IUPAC2-[(2-chloro-4-nitrophenyl)methyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)Cc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C12H11ClN2O4/c1-2-5-14(8-12(16)17)7-9-3-4-10(15(18)19)6-11(9)13/h1,3-4,6H,5,7-8H2,(H,16,17)
InChIKeySBHMTVUGDNRDQX-UHFFFAOYSA-N
MW282.68 g/mol
LogP1.77
Rot. Bonds6

About 2-[(2-chloro-4-nitrophenyl)methyl-prop-2-ynylamino]acetic acid

2-[(2-chloro-4-nitrophenyl)methyl-prop-2-ynylamino]acetic acid (PubChem CID 79283516) has the molecular formula C12H11ClN2O4 and a molecular weight of 282.68 g/mol. Its IUPAC name is 2-[(2-chloro-4-nitrophenyl)methyl-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[(2-chloro-4-nitrophenyl)methyl-prop-2-ynylamino]acetic acid
PubChem CID79283516
Molecular FormulaC12H11ClN2O4
Molecular Weight282.68 g/mol
Exact Mass282.04
IUPAC Name2-[(2-chloro-4-nitrophenyl)methyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)Cc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C12H11ClN2O4/c1-2-5-14(8-12(16)17)7-9-3-4-10(15(18)19)6-11(9)13/h1,3-4,6H,5,7-8H2,(H,16,17)
InChIKeySBHMTVUGDNRDQX-UHFFFAOYSA-N
XLogP1.77
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.68
LogP ≤ 51.77
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4-bromo-2-nitrophenyl)methyl-prop-2-ynylamino]acetic acid
CID 114382089
2-[(3,5-dichloro-2-hydroxyphenyl)methyl-prop-2-ynylamino]acetic acid
CID 79284823
2-[[2-(4-nitroanilino)-2-oxoethyl]-prop-2-ynylamino]acetic acid
CID 79272672
2-[carboxymethyl-(2-chloro-4-nitrobenzoyl)amino]acetic acid
CID 63651342
2-[(2-chloro-4-nitrophenyl)methyl-ethylamino]ethanol
CID 62021414
2-[carboxymethyl-[(2,4-dichlorophenyl)methyl]amino]acetic acid
CID 55246702
3-[(2-chloro-4-nitrophenyl)methyl-ethylamino]butanoic acid
CID 62827100
2-[(3,5-dichlorophenyl)methyl-prop-2-ynylamino]acetic acid
CID 79283542
2-(2-chloro-4-nitrophenyl)ethanethioic S-acid
CID 91621429
2-[(4-bromo-2-fluorophenyl)methyl-prop-2-ynylamino]acetic acid
CID 79283008
ethyl 2-[(2-chloro-4-nitrophenyl)methyl-prop-2-enylamino]acetate
CID 115539172
2-[carboxymethyl-[(4-chloro-2-nitrophenyl)methyl]amino]acetic acid;2-[carboxymethyl-[(3-nitrophenyl)methyl]amino]acetic acid
CID 88625896

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-nitrophenyl)methyl-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[(2-chloro-4-nitrophenyl)methyl-prop-2-ynylamino]acetic acid (CID 79283516) is 2-[(2-chloro-4-nitrophenyl)methyl-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[(2-chloro-4-nitrophenyl)methyl-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[(2-chloro-4-nitrophenyl)methyl-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)Cc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-[(2-chloro-4-nitrophenyl)methyl-prop-2-ynylamino]acetic acid?
The InChIKey is SBHMTVUGDNRDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O4/c1-2-5-14(8-12(16)17)7-9-3-4-10(15(18)19)6-11(9)13/h1,3-4,6H,5,7-8H2,(H,16,17).
What are the key properties of 2-[(2-chloro-4-nitrophenyl)methyl-prop-2-ynylamino]acetic acid?
2-[(2-chloro-4-nitrophenyl)methyl-prop-2-ynylamino]acetic acid has a molecular weight of 282.68 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-nitrophenyl)methyl-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79283516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).