tert-butyl N-(2-nitrophenyl)-N-[(2-nitrophenyl)carbamoyl]carbamate

C18H18N4O7 — CID 10644787

IUPACtert-butyl N-(2-nitrophenyl)-N-[(2-nitrophenyl)carbamoyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)Nc1ccccc1[N+](=O)[O-])c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H18N4O7/c1-18(2,3)29-17(24)20(14-10-6-7-11-15(14)22(27)28)16(23)19-12-8-4-5-9-13(12)21(25)26/h4-11H,1-3H3,(H,19,23)
InChIKeyCCGXCCPITNFPJI-UHFFFAOYSA-N
MW402.36 g/mol
LogP4.48
Rot. Bonds4

About tert-butyl N-(2-nitrophenyl)-N-[(2-nitrophenyl)carbamoyl]carbamate

tert-butyl N-(2-nitrophenyl)-N-[(2-nitrophenyl)carbamoyl]carbamate (PubChem CID 10644787) has the molecular formula C18H18N4O7 and a molecular weight of 402.36 g/mol. Its IUPAC name is tert-butyl N-(2-nitrophenyl)-N-[(2-nitrophenyl)carbamoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-nitrophenyl)-N-[(2-nitrophenyl)carbamoyl]carbamate
PubChem CID10644787
Molecular FormulaC18H18N4O7
Molecular Weight402.36 g/mol
Exact Mass402.12
IUPAC Nametert-butyl N-(2-nitrophenyl)-N-[(2-nitrophenyl)carbamoyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)Nc1ccccc1[N+](=O)[O-])c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H18N4O7/c1-18(2,3)29-17(24)20(14-10-6-7-11-15(14)22(27)28)16(23)19-12-8-4-5-9-13(12)21(25)26/h4-11H,1-3H3,(H,19,23)
InChIKeyCCGXCCPITNFPJI-UHFFFAOYSA-N
XLogP4.48
TPSA144.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.36
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

tert-butyl N-(2-iodophenyl)-N-[(2-iodophenyl)carbamoyl]carbamate
CID 171397270
1-methoxy-3-(2-nitrophenyl)urea
CID 5118632
tert-butyl N-[(2S)-1-(2-nitroanilino)propan-2-yl]carbamate
CID 129397779
tert-butyl N-[4-[(2-nitrophenyl)carbamothioylamino]butyl]carbamate
CID 22727484
tert-butyl N-methoxycarbonyl-N-[(2-nitrophenyl)methyl]carbamate
CID 140985884
tert-butyl N-[1-(2-nitroanilino)propyl]carbamate
CID 175097352
9H-fluoren-9-ylmethyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-N-[(2-nitrophenyl)methyl]carbamate
CID 176729821
3-chloro-2,2-dimethyl-N-(2-nitrophenyl)propanamide
CID 63679610
tert-butyl N-[(2R)-1-(2-methyl-3-nitroanilino)-1-oxopropan-2-yl]carbamate
CID 94097115
tert-butyl N-methyl-N-[2-[3-(2-nitroanilino)cyclobutyl]ethyl]carbamate
CID 142287320
N,N'-bis(2-nitrophenyl)propanediamide
CID 3819304
tert-butyl N-(3-fluoro-2-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 137333153

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-nitrophenyl)-N-[(2-nitrophenyl)carbamoyl]carbamate?
The IUPAC name of tert-butyl N-(2-nitrophenyl)-N-[(2-nitrophenyl)carbamoyl]carbamate (CID 10644787) is tert-butyl N-(2-nitrophenyl)-N-[(2-nitrophenyl)carbamoyl]carbamate.
What is the SMILES notation for tert-butyl N-(2-nitrophenyl)-N-[(2-nitrophenyl)carbamoyl]carbamate?
The canonical SMILES for tert-butyl N-(2-nitrophenyl)-N-[(2-nitrophenyl)carbamoyl]carbamate is CC(C)(C)OC(=O)N(C(=O)Nc1ccccc1[N+](=O)[O-])c1ccccc1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-(2-nitrophenyl)-N-[(2-nitrophenyl)carbamoyl]carbamate?
The InChIKey is CCGXCCPITNFPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O7/c1-18(2,3)29-17(24)20(14-10-6-7-11-15(14)22(27)28)16(23)19-12-8-4-5-9-13(12)21(25)26/h4-11H,1-3H3,(H,19,23).
What are the key properties of tert-butyl N-(2-nitrophenyl)-N-[(2-nitrophenyl)carbamoyl]carbamate?
tert-butyl N-(2-nitrophenyl)-N-[(2-nitrophenyl)carbamoyl]carbamate has a molecular weight of 402.36 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-nitrophenyl)-N-[(2-nitrophenyl)carbamoyl]carbamate is sourced from PubChem (CID 10644787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).