[5-(3,4-dimethylphenoxy)-2-nitrophenyl]-methylcarbamic acid

C16H16N2O5 — CID 68662317

IUPAC[5-(3,4-dimethylphenoxy)-2-nitrophenyl]-methylcarbamic acid
SMILESCc1ccc(Oc2ccc([N+](=O)[O-])c(N(C)C(=O)O)c2)cc1C
InChIInChI=1S/C16H16N2O5/c1-10-4-5-12(8-11(10)2)23-13-6-7-14(18(21)22)15(9-13)17(3)16(19)20/h4-9H,1-3H3,(H,19,20)
InChIKeyCKMUPEPWMYHSBI-UHFFFAOYSA-N
MW316.31 g/mol
LogP4.12
Rot. Bonds4

About [5-(3,4-dimethylphenoxy)-2-nitrophenyl]-methylcarbamic acid

[5-(3,4-dimethylphenoxy)-2-nitrophenyl]-methylcarbamic acid (PubChem CID 68662317) has the molecular formula C16H16N2O5 and a molecular weight of 316.31 g/mol. Its IUPAC name is [5-(3,4-dimethylphenoxy)-2-nitrophenyl]-methylcarbamic acid.

Molecular Properties

Compound Name[5-(3,4-dimethylphenoxy)-2-nitrophenyl]-methylcarbamic acid
PubChem CID68662317
Molecular FormulaC16H16N2O5
Molecular Weight316.31 g/mol
Exact Mass316.11
IUPAC Name[5-(3,4-dimethylphenoxy)-2-nitrophenyl]-methylcarbamic acid
SMILESCc1ccc(Oc2ccc([N+](=O)[O-])c(N(C)C(=O)O)c2)cc1C
InChIInChI=1S/C16H16N2O5/c1-10-4-5-12(8-11(10)2)23-13-6-7-14(18(21)22)15(9-13)17(3)16(19)20/h4-9H,1-3H3,(H,19,20)
InChIKeyCKMUPEPWMYHSBI-UHFFFAOYSA-N
XLogP4.12
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 54.12
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

methyl-[5-(3-methylphenoxy)-2-nitrophenyl]carbamic acid
CID 68661458
methyl-[2-nitro-5-(4-phenylphenoxy)phenyl]carbamic acid
CID 141009632
N,N-dimethyl-2-nitro-5-(3,4,5-trimethylphenoxy)aniline
CID 21137771
[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]-methylcarbamic acid
CID 22159841
tert-butyl N-methyl-N-[2-nitro-5-(3-phenylphenoxy)phenyl]carbamate
CID 18461261
ethyl N-(5-methoxy-2-nitrophenyl)-N-methylcarbamate
CID 141127890
S-[4-(3-methyl-4-nitrophenoxy)phenyl] N,N-dimethylcarbamothioate
CID 89417667
tert-butyl N-[5-(3-hydroxyphenoxy)-2-nitrophenyl]-N-methylcarbamate
CID 18461410
tert-butyl N-[5-[4-(aminomethyl)phenoxy]-2-nitrophenyl]-N-methylcarbamate
CID 86688785
methyl 4-(3-methyl-4-nitrophenoxy)benzoate
CID 60980580
(2,4-dinitrophenyl)-methylcarbamic acid
CID 163792600
2-methyl-4-(3-methylphenoxy)-1-nitrobenzene
CID 21071560

Frequently Asked Questions

What is the IUPAC name of [5-(3,4-dimethylphenoxy)-2-nitrophenyl]-methylcarbamic acid?
The IUPAC name of [5-(3,4-dimethylphenoxy)-2-nitrophenyl]-methylcarbamic acid (CID 68662317) is [5-(3,4-dimethylphenoxy)-2-nitrophenyl]-methylcarbamic acid.
What is the SMILES notation for [5-(3,4-dimethylphenoxy)-2-nitrophenyl]-methylcarbamic acid?
The canonical SMILES for [5-(3,4-dimethylphenoxy)-2-nitrophenyl]-methylcarbamic acid is Cc1ccc(Oc2ccc([N+](=O)[O-])c(N(C)C(=O)O)c2)cc1C.
What is the InChIKey of [5-(3,4-dimethylphenoxy)-2-nitrophenyl]-methylcarbamic acid?
The InChIKey is CKMUPEPWMYHSBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5/c1-10-4-5-12(8-11(10)2)23-13-6-7-14(18(21)22)15(9-13)17(3)16(19)20/h4-9H,1-3H3,(H,19,20).
What are the key properties of [5-(3,4-dimethylphenoxy)-2-nitrophenyl]-methylcarbamic acid?
[5-(3,4-dimethylphenoxy)-2-nitrophenyl]-methylcarbamic acid has a molecular weight of 316.31 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3,4-dimethylphenoxy)-2-nitrophenyl]-methylcarbamic acid is sourced from PubChem (CID 68662317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).