benzyl-[(3-methoxy-4-nitrophenyl)methyl]carbamic acid

C16H16N2O5 — CID 22046354

IUPACbenzyl-[(3-methoxy-4-nitrophenyl)methyl]carbamic acid
SMILESCOc1cc(CN(Cc2ccccc2)C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H16N2O5/c1-23-15-9-13(7-8-14(15)18(21)22)11-17(16(19)20)10-12-5-3-2-4-6-12/h2-9H,10-11H2,1H3,(H,19,20)
InChIKeyKGBDCCLKWSVBOP-UHFFFAOYSA-N
MW316.31 g/mol
LogP3.28
Rot. Bonds6

About benzyl-[(3-methoxy-4-nitrophenyl)methyl]carbamic acid

benzyl-[(3-methoxy-4-nitrophenyl)methyl]carbamic acid (PubChem CID 22046354) has the molecular formula C16H16N2O5 and a molecular weight of 316.31 g/mol. Its IUPAC name is benzyl-[(3-methoxy-4-nitrophenyl)methyl]carbamic acid.

Molecular Properties

Compound Namebenzyl-[(3-methoxy-4-nitrophenyl)methyl]carbamic acid
PubChem CID22046354
Molecular FormulaC16H16N2O5
Molecular Weight316.31 g/mol
Exact Mass316.11
IUPAC Namebenzyl-[(3-methoxy-4-nitrophenyl)methyl]carbamic acid
SMILESCOc1cc(CN(Cc2ccccc2)C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H16N2O5/c1-23-15-9-13(7-8-14(15)18(21)22)11-17(16(19)20)10-12-5-3-2-4-6-12/h2-9H,10-11H2,1H3,(H,19,20)
InChIKeyKGBDCCLKWSVBOP-UHFFFAOYSA-N
XLogP3.28
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 53.28
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

N-[(3-methoxy-4-nitrophenyl)methyl]-N-methyl-1-phenylmethanamine
CID 22046408
(3-methoxy-4-nitrophenyl)methyl benzoate
CID 91703646
2-(3-methoxy-4-nitrophenyl)-1-phenylethanone
CID 63676279
N-benzyl-2-(3-methoxy-4-nitrophenoxy)-N-methylacetamide
CID 48845505
1-methoxy-3-(3-methoxy-4-nitrophenyl)propan-2-one
CID 63677101
1-(3-methoxy-4-nitrophenyl)-3-methylbutan-2-one
CID 55233556
(3-methoxy-4-nitrophenyl)methyl acetate
CID 91727983
(3-methoxy-4-nitrophenyl)methanesulfonic acid
CID 139537525
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-nitrobenzamide
CID 18111557
1-(3-methoxy-4-nitrophenyl)-N-methylmethanamine
CID 62114292
[2-[benzyl(methyl)amino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2530827
2-(3-methoxy-4-nitrophenyl)-N-methyl-1-phenylethanamine
CID 63675720

Frequently Asked Questions

What is the IUPAC name of benzyl-[(3-methoxy-4-nitrophenyl)methyl]carbamic acid?
The IUPAC name of benzyl-[(3-methoxy-4-nitrophenyl)methyl]carbamic acid (CID 22046354) is benzyl-[(3-methoxy-4-nitrophenyl)methyl]carbamic acid.
What is the SMILES notation for benzyl-[(3-methoxy-4-nitrophenyl)methyl]carbamic acid?
The canonical SMILES for benzyl-[(3-methoxy-4-nitrophenyl)methyl]carbamic acid is COc1cc(CN(Cc2ccccc2)C(=O)O)ccc1[N+](=O)[O-].
What is the InChIKey of benzyl-[(3-methoxy-4-nitrophenyl)methyl]carbamic acid?
The InChIKey is KGBDCCLKWSVBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5/c1-23-15-9-13(7-8-14(15)18(21)22)11-17(16(19)20)10-12-5-3-2-4-6-12/h2-9H,10-11H2,1H3,(H,19,20).
What are the key properties of benzyl-[(3-methoxy-4-nitrophenyl)methyl]carbamic acid?
benzyl-[(3-methoxy-4-nitrophenyl)methyl]carbamic acid has a molecular weight of 316.31 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[(3-methoxy-4-nitrophenyl)methyl]carbamic acid is sourced from PubChem (CID 22046354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).