tert-butyl N-[(3-nitrophenyl)methylideneamino]carbamate

C12H15N3O4 — CID 687311

IUPACtert-butyl N-[(3-nitrophenyl)methylideneamino]carbamate
SMILESCC(C)(C)OC(=O)NN=Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H15N3O4/c1-12(2,3)19-11(16)14-13-8-9-5-4-6-10(7-9)15(17)18/h4-8H,1-3H3,(H,14,16)
InChIKeyZHELXCPMQSVBSY-UHFFFAOYSA-N
MW265.27 g/mol
LogP2.45
Rot. Bonds3

About tert-butyl N-[(3-nitrophenyl)methylideneamino]carbamate

tert-butyl N-[(3-nitrophenyl)methylideneamino]carbamate (PubChem CID 687311) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is tert-butyl N-[(3-nitrophenyl)methylideneamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3-nitrophenyl)methylideneamino]carbamate
PubChem CID687311
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Nametert-butyl N-[(3-nitrophenyl)methylideneamino]carbamate
SMILESCC(C)(C)OC(=O)NN=Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H15N3O4/c1-12(2,3)19-11(16)14-13-8-9-5-4-6-10(7-9)15(17)18/h4-8H,1-3H3,(H,14,16)
InChIKeyZHELXCPMQSVBSY-UHFFFAOYSA-N
XLogP2.45
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,3-bis[(Z)-(3-nitrophenyl)methylideneamino]thiourea
CID 6280519
N-[(3-nitrophenyl)methylideneamino]-N'-[(Z)-(3-nitrophenyl)methylideneamino]pentanediamide
CID 5380788
N-[(E)-(3-nitrophenyl)methylideneamino]butanamide
CID 19629163
[(3-nitrophenyl)methylideneamino]carbamodithioic acid
CID 1275156
4-methoxy-N-[(Z)-(3-nitrophenyl)methylideneamino]benzamide
CID 5403791
N-[(Z)-(3-nitrophenyl)methylideneamino]cyclopropanecarboxamide
CID 5420088
2-methyl-N-[(E)-(3-nitrophenyl)methylideneamino]benzamide
CID 6879661
2-methoxy-N-[(E)-(3-nitrophenyl)methylideneamino]benzamide
CID 6861689
2-methyl-N-[(E)-(3-nitrophenyl)methylideneamino]furan-3-carboxamide
CID 6878666
(2R)-2-(4-methylphenyl)sulfanyl-N-[(Z)-(3-nitrophenyl)methylideneamino]propanamide
CID 126123139
4-hydroxy-N-[(Z)-(3-nitrophenyl)methylideneamino]benzamide
CID 5403564
N-(2,6-dimethylphenyl)-N'-[(Z)-(3-nitrophenyl)methylideneamino]oxamide
CID 8898610

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3-nitrophenyl)methylideneamino]carbamate?
The IUPAC name of tert-butyl N-[(3-nitrophenyl)methylideneamino]carbamate (CID 687311) is tert-butyl N-[(3-nitrophenyl)methylideneamino]carbamate.
What is the SMILES notation for tert-butyl N-[(3-nitrophenyl)methylideneamino]carbamate?
The canonical SMILES for tert-butyl N-[(3-nitrophenyl)methylideneamino]carbamate is CC(C)(C)OC(=O)NN=Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of tert-butyl N-[(3-nitrophenyl)methylideneamino]carbamate?
The InChIKey is ZHELXCPMQSVBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4/c1-12(2,3)19-11(16)14-13-8-9-5-4-6-10(7-9)15(17)18/h4-8H,1-3H3,(H,14,16).
What are the key properties of tert-butyl N-[(3-nitrophenyl)methylideneamino]carbamate?
tert-butyl N-[(3-nitrophenyl)methylideneamino]carbamate has a molecular weight of 265.27 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3-nitrophenyl)methylideneamino]carbamate is sourced from PubChem (CID 687311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).