tert-butyl N-[1-[4-(3-chloro-5-nitro-2-pyridinyl)phenyl]cyclopropyl]carbamate

C19H20ClN3O4 — CID 140840550

IUPACtert-butyl N-[1-[4-(3-chloro-5-nitro-2-pyridinyl)phenyl]cyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ccc(-c3ncc([N+](=O)[O-])cc3Cl)cc2)CC1
InChIInChI=1S/C19H20ClN3O4/c1-18(2,3)27-17(24)22-19(8-9-19)13-6-4-12(5-7-13)16-15(20)10-14(11-21-16)23(25)26/h4-7,10-11H,8-9H2,1-3H3,(H,22,24)
InChIKeyLGNWOVFFFSWONT-UHFFFAOYSA-N
MW389.84 g/mol
LogP4.82
Rot. Bonds4

About tert-butyl N-[1-[4-(3-chloro-5-nitro-2-pyridinyl)phenyl]cyclopropyl]carbamate

tert-butyl N-[1-[4-(3-chloro-5-nitro-2-pyridinyl)phenyl]cyclopropyl]carbamate (PubChem CID 140840550) has the molecular formula C19H20ClN3O4 and a molecular weight of 389.84 g/mol. Its IUPAC name is tert-butyl N-[1-[4-(3-chloro-5-nitro-2-pyridinyl)phenyl]cyclopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-(3-chloro-5-nitro-2-pyridinyl)phenyl]cyclopropyl]carbamate
PubChem CID140840550
Molecular FormulaC19H20ClN3O4
Molecular Weight389.84 g/mol
Exact Mass389.11
IUPAC Nametert-butyl N-[1-[4-(3-chloro-5-nitro-2-pyridinyl)phenyl]cyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ccc(-c3ncc([N+](=O)[O-])cc3Cl)cc2)CC1
InChIInChI=1S/C19H20ClN3O4/c1-18(2,3)27-17(24)22-19(8-9-19)13-6-4-12(5-7-13)16-15(20)10-14(11-21-16)23(25)26/h4-7,10-11H,8-9H2,1-3H3,(H,22,24)
InChIKeyLGNWOVFFFSWONT-UHFFFAOYSA-N
XLogP4.82
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 54.82
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'}

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Related Compounds

tert-butyl N-[2-[5-(3-chloro-5-nitro-2-pyridinyl)-2-pyridinyl]propan-2-yl]carbamate
CID 139271472
tert-butyl N-[1-[4-(5-amino-3-chloropyrazin-2-yl)phenyl]cyclobutyl]carbamate
CID 56954771
[1-[4-(3-chloro-5-nitro-2-pyridinyl)phenyl]-3-hydroxycyclobutyl]carbamic acid
CID 121438859
tert-butyl N-[1-(4-bromophenyl)cyclopropyl]carbamate
CID 53216208
tert-butyl N-[1-[4-(6-chloro-3-phenyl-1,7-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate
CID 58524156
tert-butyl N-[(1S)-1-[4-(5-nitro-3-phenyl-2-pyridinyl)phenyl]ethyl]carbamate
CID 140840542
tert-butyl N-[1-(4-chloro-3-pyridinyl)cyclopropyl]carbamate
CID 129242449
tert-butyl N-[3-chloro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(3-chloro-5-nitro-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 160630179
tert-butyl N-(2-chloro-5-nitrophenyl)carbamate
CID 58553070
tert-butyl N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]cyclobutyl]carbamate
CID 175356304
tert-butyl N-[1-[4-(3-methyl-7-phenylimidazo[1,2-b]pyridazin-6-yl)phenyl]cyclobutyl]carbamate
CID 86692117
tert-butyl N-[4-chloro-2-fluoro-5-[(5-nitro-2-pyridinyl)oxy]phenyl]carbamate
CID 91123393

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-(3-chloro-5-nitro-2-pyridinyl)phenyl]cyclopropyl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-(3-chloro-5-nitro-2-pyridinyl)phenyl]cyclopropyl]carbamate (CID 140840550) is tert-butyl N-[1-[4-(3-chloro-5-nitro-2-pyridinyl)phenyl]cyclopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-(3-chloro-5-nitro-2-pyridinyl)phenyl]cyclopropyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-(3-chloro-5-nitro-2-pyridinyl)phenyl]cyclopropyl]carbamate is CC(C)(C)OC(=O)NC1(c2ccc(-c3ncc([N+](=O)[O-])cc3Cl)cc2)CC1.
What is the InChIKey of tert-butyl N-[1-[4-(3-chloro-5-nitro-2-pyridinyl)phenyl]cyclopropyl]carbamate?
The InChIKey is LGNWOVFFFSWONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O4/c1-18(2,3)27-17(24)22-19(8-9-19)13-6-4-12(5-7-13)16-15(20)10-14(11-21-16)23(25)26/h4-7,10-11H,8-9H2,1-3H3,(H,22,24).
What are the key properties of tert-butyl N-[1-[4-(3-chloro-5-nitro-2-pyridinyl)phenyl]cyclopropyl]carbamate?
tert-butyl N-[1-[4-(3-chloro-5-nitro-2-pyridinyl)phenyl]cyclopropyl]carbamate has a molecular weight of 389.84 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-(3-chloro-5-nitro-2-pyridinyl)phenyl]cyclopropyl]carbamate is sourced from PubChem (CID 140840550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).