benzyl N-[4-(2-amino-5-chloro-3-nitrophenyl)but-3-ynyl]carbamate

C18H16ClN3O4 — CID 170463146

IUPACbenzyl N-[4-(2-amino-5-chloro-3-nitrophenyl)but-3-ynyl]carbamate
SMILESNc1c(C#CCCNC(=O)OCc2ccccc2)cc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C18H16ClN3O4/c19-15-10-14(17(20)16(11-15)22(24)25)8-4-5-9-21-18(23)26-12-13-6-2-1-3-7-13/h1-3,6-7,10-11H,5,9,12,20H2,(H,21,23)
InChIKeyDXVVQDMAGILLJS-UHFFFAOYSA-N
MW373.80 g/mol
LogP3.50
Rot. Bonds5

About benzyl N-[4-(2-amino-5-chloro-3-nitrophenyl)but-3-ynyl]carbamate

benzyl N-[4-(2-amino-5-chloro-3-nitrophenyl)but-3-ynyl]carbamate (PubChem CID 170463146) has the molecular formula C18H16ClN3O4 and a molecular weight of 373.80 g/mol. Its IUPAC name is benzyl N-[4-(2-amino-5-chloro-3-nitrophenyl)but-3-ynyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(2-amino-5-chloro-3-nitrophenyl)but-3-ynyl]carbamate
PubChem CID170463146
Molecular FormulaC18H16ClN3O4
Molecular Weight373.80 g/mol
Exact Mass373.08
IUPAC Namebenzyl N-[4-(2-amino-5-chloro-3-nitrophenyl)but-3-ynyl]carbamate
SMILESNc1c(C#CCCNC(=O)OCc2ccccc2)cc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C18H16ClN3O4/c19-15-10-14(17(20)16(11-15)22(24)25)8-4-5-9-21-18(23)26-12-13-6-2-1-3-7-13/h1-3,6-7,10-11H,5,9,12,20H2,(H,21,23)
InChIKeyDXVVQDMAGILLJS-UHFFFAOYSA-N
XLogP3.50
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.80
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[4-(4-chloro-2-nitrophenyl)but-3-ynyl]carbamate
CID 170462961
benzyl N-[4-(6-chloro-5-nitro-3-pyridinyl)but-3-ynyl]carbamate
CID 170462887
benzyl N-[4-(5-methoxy-2-nitrophenyl)but-3-ynyl]carbamate
CID 170463672
benzyl N-[4-(4-methyl-5-nitro-2-pyridinyl)but-3-ynyl]carbamate
CID 170462906
benzyl N-[4-(4-methylsulfonyl-2-nitrophenyl)but-3-ynyl]carbamate
CID 170463474
benzyl N-[4-(2-methyl-4-nitrophenyl)but-3-ynyl]carbamate
CID 170462993
benzyl N-[4-(2-bromophenyl)but-3-ynyl]carbamate
CID 170463566
benzyl N-[4-(4-amino-2,5-difluorophenyl)but-3-ynyl]carbamate
CID 170462598
benzyl N-[4-(3-formyl-2-hydroxy-5-nitrophenyl)but-3-ynyl]carbamate
CID 170463436
2-methyl-3-nitro-5-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid
CID 170463477
benzyl N-[4-(5-formyl-2-nitrothiophen-3-yl)but-3-ynyl]carbamate
CID 170463015
benzyl N-[4-(2-methoxy-5-nitrophenyl)but-3-ynyl]carbamate
CID 170463237

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(2-amino-5-chloro-3-nitrophenyl)but-3-ynyl]carbamate?
The IUPAC name of benzyl N-[4-(2-amino-5-chloro-3-nitrophenyl)but-3-ynyl]carbamate (CID 170463146) is benzyl N-[4-(2-amino-5-chloro-3-nitrophenyl)but-3-ynyl]carbamate.
What is the SMILES notation for benzyl N-[4-(2-amino-5-chloro-3-nitrophenyl)but-3-ynyl]carbamate?
The canonical SMILES for benzyl N-[4-(2-amino-5-chloro-3-nitrophenyl)but-3-ynyl]carbamate is Nc1c(C#CCCNC(=O)OCc2ccccc2)cc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of benzyl N-[4-(2-amino-5-chloro-3-nitrophenyl)but-3-ynyl]carbamate?
The InChIKey is DXVVQDMAGILLJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O4/c19-15-10-14(17(20)16(11-15)22(24)25)8-4-5-9-21-18(23)26-12-13-6-2-1-3-7-13/h1-3,6-7,10-11H,5,9,12,20H2,(H,21,23).
What are the key properties of benzyl N-[4-(2-amino-5-chloro-3-nitrophenyl)but-3-ynyl]carbamate?
benzyl N-[4-(2-amino-5-chloro-3-nitrophenyl)but-3-ynyl]carbamate has a molecular weight of 373.80 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(2-amino-5-chloro-3-nitrophenyl)but-3-ynyl]carbamate is sourced from PubChem (CID 170463146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).