tert-butyl N-[2-(2-cyano-4-nitroanilino)ethyl]carbamate

C14H18N4O4 — CID 103628271

IUPACtert-butyl N-[2-(2-cyano-4-nitroanilino)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C14H18N4O4/c1-14(2,3)22-13(19)17-7-6-16-12-5-4-11(18(20)21)8-10(12)9-15/h4-5,8,16H,6-7H2,1-3H3,(H,17,19)
InChIKeyQIMCHEGAFBAKDN-UHFFFAOYSA-N
MW306.32 g/mol
LogP2.40
Rot. Bonds5

About tert-butyl N-[2-(2-cyano-4-nitroanilino)ethyl]carbamate

tert-butyl N-[2-(2-cyano-4-nitroanilino)ethyl]carbamate (PubChem CID 103628271) has the molecular formula C14H18N4O4 and a molecular weight of 306.32 g/mol. Its IUPAC name is tert-butyl N-[2-(2-cyano-4-nitroanilino)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(2-cyano-4-nitroanilino)ethyl]carbamate
PubChem CID103628271
Molecular FormulaC14H18N4O4
Molecular Weight306.32 g/mol
Exact Mass306.13
IUPAC Nametert-butyl N-[2-(2-cyano-4-nitroanilino)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C14H18N4O4/c1-14(2,3)22-13(19)17-7-6-16-12-5-4-11(18(20)21)8-10(12)9-15/h4-5,8,16H,6-7H2,1-3H3,(H,17,19)
InChIKeyQIMCHEGAFBAKDN-UHFFFAOYSA-N
XLogP2.40
TPSA117.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2-[2-(tert-butylamino)ethylamino]-5-nitrobenzonitrile
CID 103642461
tert-butyl N-[2-(4-cyano-2-nitroanilino)ethyl]carbamate
CID 103628265
tert-butyl N-[2-[2-(difluoromethyl)-4-nitroanilino]ethyl]carbamate
CID 104933126
tert-butyl N-[3-(2-methyl-4-nitroanilino)propyl]carbamate
CID 103720918
2-(3,3-dimethylbutylamino)-5-nitrobenzonitrile
CID 47184868
tert-butyl N-[4-(2-cyano-4-nitrophenyl)-3,4-dihydroxybutyl]carbamate
CID 171885483
tert-butyl N-[2-[(2-chloro-4-nitrophenyl)carbamothioylamino]ethyl]carbamate
CID 84551522
2-[2-(ethylamino)ethylamino]-5-nitrobenzonitrile
CID 62663550
tert-butyl N-[3-(4-bromo-2-cyanoanilino)propyl]carbamate
CID 82694802
5-nitro-2-(3-trimethylsilylpropylamino)benzonitrile
CID 100670079
tert-butyl N-[2-(4-bromo-2-nitroanilino)ethyl]carbamate
CID 67293348
tert-butyl N-[2-(5-bromo-2-nitroanilino)ethyl]carbamate
CID 66838392

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(2-cyano-4-nitroanilino)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(2-cyano-4-nitroanilino)ethyl]carbamate (CID 103628271) is tert-butyl N-[2-(2-cyano-4-nitroanilino)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(2-cyano-4-nitroanilino)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(2-cyano-4-nitroanilino)ethyl]carbamate is CC(C)(C)OC(=O)NCCNc1ccc([N+](=O)[O-])cc1C#N.
What is the InChIKey of tert-butyl N-[2-(2-cyano-4-nitroanilino)ethyl]carbamate?
The InChIKey is QIMCHEGAFBAKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O4/c1-14(2,3)22-13(19)17-7-6-16-12-5-4-11(18(20)21)8-10(12)9-15/h4-5,8,16H,6-7H2,1-3H3,(H,17,19).
What are the key properties of tert-butyl N-[2-(2-cyano-4-nitroanilino)ethyl]carbamate?
tert-butyl N-[2-(2-cyano-4-nitroanilino)ethyl]carbamate has a molecular weight of 306.32 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(2-cyano-4-nitroanilino)ethyl]carbamate is sourced from PubChem (CID 103628271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).