[1-[4-(3-chloro-5-nitro-2-pyridinyl)phenyl]-3-hydroxycyclobutyl]carbamic acid

C16H14ClN3O5 — CID 121438859

IUPAC[1-[4-(3-chloro-5-nitro-2-pyridinyl)phenyl]-3-hydroxycyclobutyl]carbamic acid
SMILESO=C(O)NC1(c2ccc(-c3ncc([N+](=O)[O-])cc3Cl)cc2)CC(O)C1
InChIInChI=1S/C16H14ClN3O5/c17-13-5-11(20(24)25)8-18-14(13)9-1-3-10(4-2-9)16(19-15(22)23)6-12(21)7-16/h1-5,8,12,19,21H,6-7H2,(H,22,23)
InChIKeyPPGNWAUJWLWPDS-UHFFFAOYSA-N
MW363.76 g/mol
LogP2.93
Rot. Bonds4

About [1-[4-(3-chloro-5-nitro-2-pyridinyl)phenyl]-3-hydroxycyclobutyl]carbamic acid

[1-[4-(3-chloro-5-nitro-2-pyridinyl)phenyl]-3-hydroxycyclobutyl]carbamic acid (PubChem CID 121438859) has the molecular formula C16H14ClN3O5 and a molecular weight of 363.76 g/mol. Its IUPAC name is [1-[4-(3-chloro-5-nitro-2-pyridinyl)phenyl]-3-hydroxycyclobutyl]carbamic acid.

Molecular Properties

Compound Name[1-[4-(3-chloro-5-nitro-2-pyridinyl)phenyl]-3-hydroxycyclobutyl]carbamic acid
PubChem CID121438859
Molecular FormulaC16H14ClN3O5
Molecular Weight363.76 g/mol
Exact Mass363.06
IUPAC Name[1-[4-(3-chloro-5-nitro-2-pyridinyl)phenyl]-3-hydroxycyclobutyl]carbamic acid
SMILESO=C(O)NC1(c2ccc(-c3ncc([N+](=O)[O-])cc3Cl)cc2)CC(O)C1
InChIInChI=1S/C16H14ClN3O5/c17-13-5-11(20(24)25)8-18-14(13)9-1-3-10(4-2-9)16(19-15(22)23)6-12(21)7-16/h1-5,8,12,19,21H,6-7H2,(H,22,23)
InChIKeyPPGNWAUJWLWPDS-UHFFFAOYSA-N
XLogP2.93
TPSA125.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.76
LogP ≤ 52.93
H-Bond Donors ≤ 53
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-[1-[4-(3-chloro-5-nitro-2-pyridinyl)phenyl]cyclopropyl]carbamate
CID 140840550
[1-(4-nitrophenyl)cyclobutyl]carbamic acid
CID 138543925
tert-butyl N-[2-[5-(3-chloro-5-nitro-2-pyridinyl)-2-pyridinyl]propan-2-yl]carbamate
CID 139271472
[(3S)-3-(4-nitrophenyl)pyrrolidin-3-yl]carbamic acid
CID 69352323
1-[(3-chloro-5-nitro-2-pyridinyl)amino]cyclopentane-1-carboxylic acid
CID 114046425
[1-[[(3-chloro-5-nitro-2-pyridinyl)amino]methyl]cyclopropyl]methanol
CID 103721042
3-methyl-5-nitro-2-(2-phenylphenyl)pyridine
CID 86690158
3,5-dinitro-2-phenylpyridine
CID 14948543
2-[4-(5-nitro-3-phenyl-2-pyridinyl)phenyl]propan-2-ylcarbamic acid
CID 121438934
diethyl 2-(3-chloro-5-nitro-2-pyridinyl)propanedioate
CID 19010910
3-chloro-N-(1-methylcyclobutyl)-5-nitropyridin-2-amine
CID 103847594
2-chloro-N-(2-chloro-4-methylphenyl)-5-nitropyridine-3-carboxamide
CID 103817011

Frequently Asked Questions

What is the IUPAC name of [1-[4-(3-chloro-5-nitro-2-pyridinyl)phenyl]-3-hydroxycyclobutyl]carbamic acid?
The IUPAC name of [1-[4-(3-chloro-5-nitro-2-pyridinyl)phenyl]-3-hydroxycyclobutyl]carbamic acid (CID 121438859) is [1-[4-(3-chloro-5-nitro-2-pyridinyl)phenyl]-3-hydroxycyclobutyl]carbamic acid.
What is the SMILES notation for [1-[4-(3-chloro-5-nitro-2-pyridinyl)phenyl]-3-hydroxycyclobutyl]carbamic acid?
The canonical SMILES for [1-[4-(3-chloro-5-nitro-2-pyridinyl)phenyl]-3-hydroxycyclobutyl]carbamic acid is O=C(O)NC1(c2ccc(-c3ncc([N+](=O)[O-])cc3Cl)cc2)CC(O)C1.
What is the InChIKey of [1-[4-(3-chloro-5-nitro-2-pyridinyl)phenyl]-3-hydroxycyclobutyl]carbamic acid?
The InChIKey is PPGNWAUJWLWPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O5/c17-13-5-11(20(24)25)8-18-14(13)9-1-3-10(4-2-9)16(19-15(22)23)6-12(21)7-16/h1-5,8,12,19,21H,6-7H2,(H,22,23).
What are the key properties of [1-[4-(3-chloro-5-nitro-2-pyridinyl)phenyl]-3-hydroxycyclobutyl]carbamic acid?
[1-[4-(3-chloro-5-nitro-2-pyridinyl)phenyl]-3-hydroxycyclobutyl]carbamic acid has a molecular weight of 363.76 g/mol, XLogP of 2.93, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(3-chloro-5-nitro-2-pyridinyl)phenyl]-3-hydroxycyclobutyl]carbamic acid is sourced from PubChem (CID 121438859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).