methyl-[5-(3-methylphenoxy)-2-nitrophenyl]carbamic acid

C15H14N2O5 — CID 68661458

IUPACmethyl-[5-(3-methylphenoxy)-2-nitrophenyl]carbamic acid
SMILESCc1cccc(Oc2ccc([N+](=O)[O-])c(N(C)C(=O)O)c2)c1
InChIInChI=1S/C15H14N2O5/c1-10-4-3-5-11(8-10)22-12-6-7-13(17(20)21)14(9-12)16(2)15(18)19/h3-9H,1-2H3,(H,18,19)
InChIKeyRIHDRIHNAHCIGM-UHFFFAOYSA-N
MW302.29 g/mol
LogP3.81
Rot. Bonds4

About methyl-[5-(3-methylphenoxy)-2-nitrophenyl]carbamic acid

methyl-[5-(3-methylphenoxy)-2-nitrophenyl]carbamic acid (PubChem CID 68661458) has the molecular formula C15H14N2O5 and a molecular weight of 302.29 g/mol. Its IUPAC name is methyl-[5-(3-methylphenoxy)-2-nitrophenyl]carbamic acid.

Molecular Properties

Compound Namemethyl-[5-(3-methylphenoxy)-2-nitrophenyl]carbamic acid
PubChem CID68661458
Molecular FormulaC15H14N2O5
Molecular Weight302.29 g/mol
Exact Mass302.09
IUPAC Namemethyl-[5-(3-methylphenoxy)-2-nitrophenyl]carbamic acid
SMILESCc1cccc(Oc2ccc([N+](=O)[O-])c(N(C)C(=O)O)c2)c1
InChIInChI=1S/C15H14N2O5/c1-10-4-3-5-11(8-10)22-12-6-7-13(17(20)21)14(9-12)16(2)15(18)19/h3-9H,1-2H3,(H,18,19)
InChIKeyRIHDRIHNAHCIGM-UHFFFAOYSA-N
XLogP3.81
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 53.81
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'}

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Related Compounds

[5-(3,4-dimethylphenoxy)-2-nitrophenyl]-methylcarbamic acid
CID 68662317
methyl-[2-nitro-5-(4-phenylphenoxy)phenyl]carbamic acid
CID 141009632
2-methyl-4-(3-methylphenoxy)-1-nitrobenzene
CID 21071560
tert-butyl N-methyl-N-[2-nitro-5-(3-phenylphenoxy)phenyl]carbamate
CID 18461261
tert-butyl N-[5-(3-hydroxyphenoxy)-2-nitrophenyl]-N-methylcarbamate
CID 18461410
2-(chloromethyl)-4-(3-methylphenoxy)-1-nitrobenzene
CID 114057920
1-methyl-3-(4-nitrophenoxy)benzene
CID 16816
6-(3-methylphenoxy)-5-nitropyridine-2-carboxylic acid
CID 114403138
[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]-methylcarbamic acid
CID 22159841
N,N-dimethyl-2-nitro-5-(3,4,5-trimethylphenoxy)aniline
CID 21137771
tert-butyl N-[5-[4-(aminomethyl)phenoxy]-2-nitrophenyl]-N-methylcarbamate
CID 86688785
ethyl N-(5-methoxy-2-nitrophenyl)-N-methylcarbamate
CID 141127890

Frequently Asked Questions

What is the IUPAC name of methyl-[5-(3-methylphenoxy)-2-nitrophenyl]carbamic acid?
The IUPAC name of methyl-[5-(3-methylphenoxy)-2-nitrophenyl]carbamic acid (CID 68661458) is methyl-[5-(3-methylphenoxy)-2-nitrophenyl]carbamic acid.
What is the SMILES notation for methyl-[5-(3-methylphenoxy)-2-nitrophenyl]carbamic acid?
The canonical SMILES for methyl-[5-(3-methylphenoxy)-2-nitrophenyl]carbamic acid is Cc1cccc(Oc2ccc([N+](=O)[O-])c(N(C)C(=O)O)c2)c1.
What is the InChIKey of methyl-[5-(3-methylphenoxy)-2-nitrophenyl]carbamic acid?
The InChIKey is RIHDRIHNAHCIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O5/c1-10-4-3-5-11(8-10)22-12-6-7-13(17(20)21)14(9-12)16(2)15(18)19/h3-9H,1-2H3,(H,18,19).
What are the key properties of methyl-[5-(3-methylphenoxy)-2-nitrophenyl]carbamic acid?
methyl-[5-(3-methylphenoxy)-2-nitrophenyl]carbamic acid has a molecular weight of 302.29 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[5-(3-methylphenoxy)-2-nitrophenyl]carbamic acid is sourced from PubChem (CID 68661458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).