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

C10H11ClN2O5 — CID 62004731

IUPACmethyl 2-(4-chloro-2-nitroanilino)-3-hydroxypropanoate
SMILESCOC(=O)C(CO)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C10H11ClN2O5/c1-18-10(15)8(5-14)12-7-3-2-6(11)4-9(7)13(16)17/h2-4,8,12,14H,5H2,1H3
InChIKeyIMKIUOBMPIMDLH-UHFFFAOYSA-N
MW274.66 g/mol
LogP1.19
Rot. Bonds5

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

methyl 2-(4-chloro-2-nitroanilino)-3-hydroxypropanoate (PubChem CID 62004731) has the molecular formula C10H11ClN2O5 and a molecular weight of 274.66 g/mol. Its IUPAC name is methyl 2-(4-chloro-2-nitroanilino)-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 2-(4-chloro-2-nitroanilino)-3-hydroxypropanoate
PubChem CID62004731
Molecular FormulaC10H11ClN2O5
Molecular Weight274.66 g/mol
Exact Mass274.04
IUPAC Namemethyl 2-(4-chloro-2-nitroanilino)-3-hydroxypropanoate
SMILESCOC(=O)C(CO)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C10H11ClN2O5/c1-18-10(15)8(5-14)12-7-3-2-6(11)4-9(7)13(16)17/h2-4,8,12,14H,5H2,1H3
InChIKeyIMKIUOBMPIMDLH-UHFFFAOYSA-N
XLogP1.19
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.66
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-hydroxy-2-(4-methoxy-2-nitroanilino)propanoate
CID 62004734
methyl 2-(5-chloro-2-methyl-4-nitroanilino)-3-hydroxypropanoate
CID 113334612
3-(4-chloro-2-nitroanilino)-2-methylbutan-1-ol
CID 113240538
2-(4-chloro-2-nitroanilino)propanoic acid
CID 43468856
methyl 3-hydroxy-2-[(3-nitro-4-pyridinyl)amino]propanoate
CID 62005492
4-chloro-N-(1-methoxy-3-methylbutan-2-yl)-2-nitroaniline
CID 65048341
N-butan-2-yl-4-chloro-2-nitroaniline
CID 43080388
methyl 2-[[2-(2,4-dinitroanilino)-3-hydroxypropanoyl]amino]-3-phenylpropanoate
CID 3697302
4-chloro-N-(2-methylpentan-3-yl)-2-nitroaniline
CID 43781661
2-[(4-chloro-2-nitrophenyl)methyl]-3-methoxy-3-oxopropanoic acid
CID 113360324
3-amino-N-(4-chloro-2-nitrophenyl)butanamide
CID 60837665
2-(5-chloro-2-nitroanilino)-3-methoxypropan-1-ol
CID 114155543

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chloro-2-nitroanilino)-3-hydroxypropanoate?
The IUPAC name of methyl 2-(4-chloro-2-nitroanilino)-3-hydroxypropanoate (CID 62004731) is methyl 2-(4-chloro-2-nitroanilino)-3-hydroxypropanoate.
What is the SMILES notation for methyl 2-(4-chloro-2-nitroanilino)-3-hydroxypropanoate?
The canonical SMILES for methyl 2-(4-chloro-2-nitroanilino)-3-hydroxypropanoate is COC(=O)C(CO)Nc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of methyl 2-(4-chloro-2-nitroanilino)-3-hydroxypropanoate?
The InChIKey is IMKIUOBMPIMDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O5/c1-18-10(15)8(5-14)12-7-3-2-6(11)4-9(7)13(16)17/h2-4,8,12,14H,5H2,1H3.
What are the key properties of methyl 2-(4-chloro-2-nitroanilino)-3-hydroxypropanoate?
methyl 2-(4-chloro-2-nitroanilino)-3-hydroxypropanoate has a molecular weight of 274.66 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chloro-2-nitroanilino)-3-hydroxypropanoate is sourced from PubChem (CID 62004731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).