2-(4,5-dichloro-2-nitroanilino)-3-methoxypropanoic acid

C10H10Cl2N2O5 — CID 81078952

IUPAC2-(4,5-dichloro-2-nitroanilino)-3-methoxypropanoic acid
SMILESCOCC(Nc1cc(Cl)c(Cl)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C10H10Cl2N2O5/c1-19-4-8(10(15)16)13-7-2-5(11)6(12)3-9(7)14(17)18/h2-3,8,13H,4H2,1H3,(H,15,16)
InChIKeyGVIKXUMPPKQVHN-UHFFFAOYSA-N
MW309.11 g/mol
LogP2.41
Rot. Bonds6

About 2-(4,5-dichloro-2-nitroanilino)-3-methoxypropanoic acid

2-(4,5-dichloro-2-nitroanilino)-3-methoxypropanoic acid (PubChem CID 81078952) has the molecular formula C10H10Cl2N2O5 and a molecular weight of 309.11 g/mol. Its IUPAC name is 2-(4,5-dichloro-2-nitroanilino)-3-methoxypropanoic acid.

Molecular Properties

Compound Name2-(4,5-dichloro-2-nitroanilino)-3-methoxypropanoic acid
PubChem CID81078952
Molecular FormulaC10H10Cl2N2O5
Molecular Weight309.11 g/mol
Exact Mass308.00
IUPAC Name2-(4,5-dichloro-2-nitroanilino)-3-methoxypropanoic acid
SMILESCOCC(Nc1cc(Cl)c(Cl)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C10H10Cl2N2O5/c1-19-4-8(10(15)16)13-7-2-5(11)6(12)3-9(7)14(17)18/h2-3,8,13H,4H2,1H3,(H,15,16)
InChIKeyGVIKXUMPPKQVHN-UHFFFAOYSA-N
XLogP2.41
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.11
LogP ≤ 52.41
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

2-(4-chloro-5-fluoro-2-nitroanilino)-3-methoxypropanoic acid
CID 81078775
2-(4-fluoro-5-methoxy-2-nitroanilino)-3-methoxypropanoic acid
CID 81078496
3-methoxy-2-(2-nitroanilino)propanoic acid
CID 81077702
2-(4-chloro-5-fluoro-2-nitroanilino)pentanoic acid
CID 66078528
3-methoxy-2-(4-methyl-3-nitroanilino)propanoic acid
CID 81078411
2-[(2-chloro-5-nitrophenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81086250
2-(4-bromo-2-chloroanilino)-3-methoxypropanoic acid
CID 103237265
2-(4,5-dimethyl-2-nitroanilino)butanoic acid
CID 113292604
2-(4-carbamoyl-2-chloroanilino)-3-methoxypropanoic acid
CID 81078412
3-(4-chloro-5-fluoro-2-nitroanilino)-2-methylpropanoic acid
CID 66077361
3-methoxy-2-[(3-methyl-5-nitro-2-pyridinyl)amino]propanoic acid
CID 81077962
2-fluoro-4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-5-nitrobenzoic acid
CID 106190163

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dichloro-2-nitroanilino)-3-methoxypropanoic acid?
The IUPAC name of 2-(4,5-dichloro-2-nitroanilino)-3-methoxypropanoic acid (CID 81078952) is 2-(4,5-dichloro-2-nitroanilino)-3-methoxypropanoic acid.
What is the SMILES notation for 2-(4,5-dichloro-2-nitroanilino)-3-methoxypropanoic acid?
The canonical SMILES for 2-(4,5-dichloro-2-nitroanilino)-3-methoxypropanoic acid is COCC(Nc1cc(Cl)c(Cl)cc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-(4,5-dichloro-2-nitroanilino)-3-methoxypropanoic acid?
The InChIKey is GVIKXUMPPKQVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Cl2N2O5/c1-19-4-8(10(15)16)13-7-2-5(11)6(12)3-9(7)14(17)18/h2-3,8,13H,4H2,1H3,(H,15,16).
What are the key properties of 2-(4,5-dichloro-2-nitroanilino)-3-methoxypropanoic acid?
2-(4,5-dichloro-2-nitroanilino)-3-methoxypropanoic acid has a molecular weight of 309.11 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dichloro-2-nitroanilino)-3-methoxypropanoic acid is sourced from PubChem (CID 81078952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).