methyl 3-(4-chloro-N-methyl-2-nitroanilino)-2-methylpropanoate

C12H15ClN2O4 — CID 62005975

IUPACmethyl 3-(4-chloro-N-methyl-2-nitroanilino)-2-methylpropanoate
SMILESCOC(=O)C(C)CN(C)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15ClN2O4/c1-8(12(16)19-3)7-14(2)10-5-4-9(13)6-11(10)15(17)18/h4-6,8H,7H2,1-3H3
InChIKeySMFVTILTJQTFBH-UHFFFAOYSA-N
MW286.72 g/mol
LogP2.49
Rot. Bonds5

About methyl 3-(4-chloro-N-methyl-2-nitroanilino)-2-methylpropanoate

methyl 3-(4-chloro-N-methyl-2-nitroanilino)-2-methylpropanoate (PubChem CID 62005975) has the molecular formula C12H15ClN2O4 and a molecular weight of 286.72 g/mol. Its IUPAC name is methyl 3-(4-chloro-N-methyl-2-nitroanilino)-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-(4-chloro-N-methyl-2-nitroanilino)-2-methylpropanoate
PubChem CID62005975
Molecular FormulaC12H15ClN2O4
Molecular Weight286.72 g/mol
Exact Mass286.07
IUPAC Namemethyl 3-(4-chloro-N-methyl-2-nitroanilino)-2-methylpropanoate
SMILESCOC(=O)C(C)CN(C)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15ClN2O4/c1-8(12(16)19-3)7-14(2)10-5-4-9(13)6-11(10)15(17)18/h4-6,8H,7H2,1-3H3
InChIKeySMFVTILTJQTFBH-UHFFFAOYSA-N
XLogP2.49
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.72
LogP ≤ 52.49
H-Bond Donors ≤ 50
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

methyl 3-(4-chloro-N-methyl-2-nitroanilino)propanoate
CID 62005604
methyl 3-(2-iodo-N-methyl-4-nitroanilino)-2-methylpropanoate
CID 66092888
methyl 3-[2-(difluoromethyl)-N-methyl-4-nitroanilino]-2-methylpropanoate
CID 63735155
4-(4-chloro-N-methyl-2-nitroanilino)butanoic acid
CID 43329711
methyl 2-(4-chloro-2-nitrophenoxy)propanoate
CID 54941361
methyl 3-[(3-chloro-5-nitro-4-pyridinyl)-methylamino]-2-methylpropanoate
CID 114286295
methyl 3-[(6-amino-5-nitro-2-pyridinyl)-methylamino]-2-methylpropanoate
CID 79815567
3-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-N-methyl-2-nitroanilino]-2-methylpropanoic acid
CID 122065020
methyl 2-(4-chloro-2-nitroanilino)-3-hydroxypropanoate
CID 62004731
methyl 3-[(5-chloro-2-nitrophenyl)methylsulfanyl]-2-methylpropanoate
CID 79215441
N-acetyl-N-(4-chloro-2-nitrophenyl)acetamide
CID 53401332
4-chloro-N-(4-chlorophenyl)-N-methyl-2-nitroaniline
CID 67905475

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-chloro-N-methyl-2-nitroanilino)-2-methylpropanoate?
The IUPAC name of methyl 3-(4-chloro-N-methyl-2-nitroanilino)-2-methylpropanoate (CID 62005975) is methyl 3-(4-chloro-N-methyl-2-nitroanilino)-2-methylpropanoate.
What is the SMILES notation for methyl 3-(4-chloro-N-methyl-2-nitroanilino)-2-methylpropanoate?
The canonical SMILES for methyl 3-(4-chloro-N-methyl-2-nitroanilino)-2-methylpropanoate is COC(=O)C(C)CN(C)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of methyl 3-(4-chloro-N-methyl-2-nitroanilino)-2-methylpropanoate?
The InChIKey is SMFVTILTJQTFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O4/c1-8(12(16)19-3)7-14(2)10-5-4-9(13)6-11(10)15(17)18/h4-6,8H,7H2,1-3H3.
What are the key properties of methyl 3-(4-chloro-N-methyl-2-nitroanilino)-2-methylpropanoate?
methyl 3-(4-chloro-N-methyl-2-nitroanilino)-2-methylpropanoate has a molecular weight of 286.72 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-chloro-N-methyl-2-nitroanilino)-2-methylpropanoate is sourced from PubChem (CID 62005975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).