methyl 3-(2-chloro-4-nitroanilino)propanoate

C10H11ClN2O4 — CID 60632030

IUPACmethyl 3-(2-chloro-4-nitroanilino)propanoate
SMILESCOC(=O)CCNc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C10H11ClN2O4/c1-17-10(14)4-5-12-9-3-2-7(13(15)16)6-8(9)11/h2-3,6,12H,4-5H2,1H3
InChIKeyBSNRFGWWEXBWOT-UHFFFAOYSA-N
MW258.66 g/mol
LogP2.22
Rot. Bonds5

About methyl 3-(2-chloro-4-nitroanilino)propanoate

methyl 3-(2-chloro-4-nitroanilino)propanoate (PubChem CID 60632030) has the molecular formula C10H11ClN2O4 and a molecular weight of 258.66 g/mol. Its IUPAC name is methyl 3-(2-chloro-4-nitroanilino)propanoate.

Molecular Properties

Compound Namemethyl 3-(2-chloro-4-nitroanilino)propanoate
PubChem CID60632030
Molecular FormulaC10H11ClN2O4
Molecular Weight258.66 g/mol
Exact Mass258.04
IUPAC Namemethyl 3-(2-chloro-4-nitroanilino)propanoate
SMILESCOC(=O)CCNc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C10H11ClN2O4/c1-17-10(14)4-5-12-9-3-2-7(13(15)16)6-8(9)11/h2-3,6,12H,4-5H2,1H3
InChIKeyBSNRFGWWEXBWOT-UHFFFAOYSA-N
XLogP2.22
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.66
LogP ≤ 52.22
H-Bond Donors ≤ 51
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

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methyl 3-(2-chloro-4-nitrophenyl)propanoate
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methyl N-(2-chloro-4-nitrophenyl)carbamate
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methyl 3-[(2-chloro-6-nitroquinazolin-4-yl)amino]propanoate
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methyl 2-(2-chloro-4-nitrophenyl)sulfonylacetate
CID 23274961
[4-[2-(2-chloro-4-nitroanilino)ethyl]phenyl]methanol
CID 133455289
N-but-2-ynyl-2-chloro-4-nitroaniline
CID 115869271
methyl 3-(4,5-difluoro-2-nitroanilino)propanoate
CID 112751953
methyl 3-(2-chloro-4-nitroanilino)-2,2,3-trimethylbutanoate
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ethane;methyl 3-(4-bromo-2-nitroanilino)propanoate
CID 142039549

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-chloro-4-nitroanilino)propanoate?
The IUPAC name of methyl 3-(2-chloro-4-nitroanilino)propanoate (CID 60632030) is methyl 3-(2-chloro-4-nitroanilino)propanoate.
What is the SMILES notation for methyl 3-(2-chloro-4-nitroanilino)propanoate?
The canonical SMILES for methyl 3-(2-chloro-4-nitroanilino)propanoate is COC(=O)CCNc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of methyl 3-(2-chloro-4-nitroanilino)propanoate?
The InChIKey is BSNRFGWWEXBWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O4/c1-17-10(14)4-5-12-9-3-2-7(13(15)16)6-8(9)11/h2-3,6,12H,4-5H2,1H3.
What are the key properties of methyl 3-(2-chloro-4-nitroanilino)propanoate?
methyl 3-(2-chloro-4-nitroanilino)propanoate has a molecular weight of 258.66 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-chloro-4-nitroanilino)propanoate is sourced from PubChem (CID 60632030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).