tert-butyl N-(4-chloro-5-ethoxy-2-nitrophenyl)carbamate

C13H17ClN2O5 — CID 69489069

IUPACtert-butyl N-(4-chloro-5-ethoxy-2-nitrophenyl)carbamate
SMILESCCOc1cc(NC(=O)OC(C)(C)C)c([N+](=O)[O-])cc1Cl
InChIInChI=1S/C13H17ClN2O5/c1-5-20-11-7-9(10(16(18)19)6-8(11)14)15-12(17)21-13(2,3)4/h6-7H,5H2,1-4H3,(H,15,17)
InChIKeyNFSLGZQXFGFBOX-UHFFFAOYSA-N
MW316.74 g/mol
LogP3.99
Rot. Bonds4

About tert-butyl N-(4-chloro-5-ethoxy-2-nitrophenyl)carbamate

tert-butyl N-(4-chloro-5-ethoxy-2-nitrophenyl)carbamate (PubChem CID 69489069) has the molecular formula C13H17ClN2O5 and a molecular weight of 316.74 g/mol. Its IUPAC name is tert-butyl N-(4-chloro-5-ethoxy-2-nitrophenyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-chloro-5-ethoxy-2-nitrophenyl)carbamate
PubChem CID69489069
Molecular FormulaC13H17ClN2O5
Molecular Weight316.74 g/mol
Exact Mass316.08
IUPAC Nametert-butyl N-(4-chloro-5-ethoxy-2-nitrophenyl)carbamate
SMILESCCOc1cc(NC(=O)OC(C)(C)C)c([N+](=O)[O-])cc1Cl
InChIInChI=1S/C13H17ClN2O5/c1-5-20-11-7-9(10(16(18)19)6-8(11)14)15-12(17)21-13(2,3)4/h6-7H,5H2,1-4H3,(H,15,17)
InChIKeyNFSLGZQXFGFBOX-UHFFFAOYSA-N
XLogP3.99
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.74
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-(4-chloro-5-ethoxy-2-nitrophenyl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[4,5-bis(2-methoxyethoxy)-2-nitrophenyl]carbamate
CID 156778145
tert-butyl N-[4-iodo-5-(2-methoxyethoxy)-2-nitrophenyl]carbamate
CID 70002363
tert-butyl N-(2-ethoxy-4-methylphenyl)carbamate
CID 65142813
tert-butyl N-(4-bromo-5-methyl-2-nitrophenyl)carbamate
CID 121312564
tert-butyl N-(4-chloro-3-ethoxy-5-nitro-2-pyridinyl)carbamate
CID 118996751
tert-butyl N-(2-bromo-5-nitro-4-pyridinyl)carbamate
CID 155389995
N-(4,5-diethoxy-2-nitrophenyl)butanamide
CID 86912973
tert-butyl N-(2-chloro-5-nitrophenyl)carbamate
CID 58553070
4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrobenzoic acid
CID 60844887
tert-butyl N-[4-(aminomethyl)-2-nitrophenyl]carbamate
CID 175668347
N-(5-ethoxy-2,4-dinitrophenyl)-2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanamide
CID 14577516
tert-butyl N-[5-(hydroxymethyl)-2-nitro-4-(trifluoromethyl)phenyl]carbamate
CID 69486736

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-chloro-5-ethoxy-2-nitrophenyl)carbamate?
The IUPAC name of tert-butyl N-(4-chloro-5-ethoxy-2-nitrophenyl)carbamate (CID 69489069) is tert-butyl N-(4-chloro-5-ethoxy-2-nitrophenyl)carbamate.
What is the SMILES notation for tert-butyl N-(4-chloro-5-ethoxy-2-nitrophenyl)carbamate?
The canonical SMILES for tert-butyl N-(4-chloro-5-ethoxy-2-nitrophenyl)carbamate is CCOc1cc(NC(=O)OC(C)(C)C)c([N+](=O)[O-])cc1Cl.
What is the InChIKey of tert-butyl N-(4-chloro-5-ethoxy-2-nitrophenyl)carbamate?
The InChIKey is NFSLGZQXFGFBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O5/c1-5-20-11-7-9(10(16(18)19)6-8(11)14)15-12(17)21-13(2,3)4/h6-7H,5H2,1-4H3,(H,15,17).
What are the key properties of tert-butyl N-(4-chloro-5-ethoxy-2-nitrophenyl)carbamate?
tert-butyl N-(4-chloro-5-ethoxy-2-nitrophenyl)carbamate has a molecular weight of 316.74 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-chloro-5-ethoxy-2-nitrophenyl)carbamate is sourced from PubChem (CID 69489069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).