[(2S)-1-(5-chloro-3-nitro-2-pyridinyl)piperidin-2-yl]methylurea

C12H16ClN5O3 — CID 97101938

IUPAC[(2S)-1-(5-chloro-3-nitro-2-pyridinyl)piperidin-2-yl]methylurea
SMILESNC(=O)NC[C@@H]1CCCCN1c1ncc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16ClN5O3/c13-8-5-10(18(20)21)11(15-6-8)17-4-2-1-3-9(17)7-16-12(14)19/h5-6,9H,1-4,7H2,(H3,14,16,19)/t9-/m0/s1
InChIKeyJQKSIBKZFHJFLF-VIFPVBQESA-N
MW313.75 g/mol
LogP1.67
Rot. Bonds4

About [(2S)-1-(5-chloro-3-nitro-2-pyridinyl)piperidin-2-yl]methylurea

[(2S)-1-(5-chloro-3-nitro-2-pyridinyl)piperidin-2-yl]methylurea (PubChem CID 97101938) has the molecular formula C12H16ClN5O3 and a molecular weight of 313.75 g/mol. Its IUPAC name is [(2S)-1-(5-chloro-3-nitro-2-pyridinyl)piperidin-2-yl]methylurea.

Molecular Properties

Compound Name[(2S)-1-(5-chloro-3-nitro-2-pyridinyl)piperidin-2-yl]methylurea
PubChem CID97101938
Molecular FormulaC12H16ClN5O3
Molecular Weight313.75 g/mol
Exact Mass313.09
IUPAC Name[(2S)-1-(5-chloro-3-nitro-2-pyridinyl)piperidin-2-yl]methylurea
SMILESNC(=O)NC[C@@H]1CCCCN1c1ncc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16ClN5O3/c13-8-5-10(18(20)21)11(15-6-8)17-4-2-1-3-9(17)7-16-12(14)19/h5-6,9H,1-4,7H2,(H3,14,16,19)/t9-/m0/s1
InChIKeyJQKSIBKZFHJFLF-VIFPVBQESA-N
XLogP1.67
TPSA114.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.75
LogP ≤ 51.67
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(5-chloro-3-nitro-2-pyridinyl)piperidin-2-yl]methylurea?
The IUPAC name of [(2S)-1-(5-chloro-3-nitro-2-pyridinyl)piperidin-2-yl]methylurea (CID 97101938) is [(2S)-1-(5-chloro-3-nitro-2-pyridinyl)piperidin-2-yl]methylurea.
What is the SMILES notation for [(2S)-1-(5-chloro-3-nitro-2-pyridinyl)piperidin-2-yl]methylurea?
The canonical SMILES for [(2S)-1-(5-chloro-3-nitro-2-pyridinyl)piperidin-2-yl]methylurea is NC(=O)NC[C@@H]1CCCCN1c1ncc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of [(2S)-1-(5-chloro-3-nitro-2-pyridinyl)piperidin-2-yl]methylurea?
The InChIKey is JQKSIBKZFHJFLF-VIFPVBQESA-N. The full InChI is InChI=1S/C12H16ClN5O3/c13-8-5-10(18(20)21)11(15-6-8)17-4-2-1-3-9(17)7-16-12(14)19/h5-6,9H,1-4,7H2,(H3,14,16,19)/t9-/m0/s1.
What are the key properties of [(2S)-1-(5-chloro-3-nitro-2-pyridinyl)piperidin-2-yl]methylurea?
[(2S)-1-(5-chloro-3-nitro-2-pyridinyl)piperidin-2-yl]methylurea has a molecular weight of 313.75 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(5-chloro-3-nitro-2-pyridinyl)piperidin-2-yl]methylurea is sourced from PubChem (CID 97101938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).