4-[[(2S)-3-imidazol-1-yl-2-methylpropyl]amino]-3-nitrobenzonitrile

C14H15N5O2 — CID 124506096

IUPAC4-[[(2S)-3-imidazol-1-yl-2-methylpropyl]amino]-3-nitrobenzonitrile
SMILESC[C@@H](CNc1ccc(C#N)cc1[N+](=O)[O-])Cn1ccnc1
InChIInChI=1S/C14H15N5O2/c1-11(9-18-5-4-16-10-18)8-17-13-3-2-12(7-15)6-14(13)19(20)21/h2-6,10-11,17H,8-9H2,1H3/t11-/m0/s1
InChIKeyNFMJCJYELKCQKL-NSHDSACASA-N
MW285.31 g/mol
LogP2.41
Rot. Bonds6

About 4-[[(2S)-3-imidazol-1-yl-2-methylpropyl]amino]-3-nitrobenzonitrile

4-[[(2S)-3-imidazol-1-yl-2-methylpropyl]amino]-3-nitrobenzonitrile (PubChem CID 124506096) has the molecular formula C14H15N5O2 and a molecular weight of 285.31 g/mol. Its IUPAC name is 4-[[(2S)-3-imidazol-1-yl-2-methylpropyl]amino]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[[(2S)-3-imidazol-1-yl-2-methylpropyl]amino]-3-nitrobenzonitrile
PubChem CID124506096
Molecular FormulaC14H15N5O2
Molecular Weight285.31 g/mol
Exact Mass285.12
IUPAC Name4-[[(2S)-3-imidazol-1-yl-2-methylpropyl]amino]-3-nitrobenzonitrile
SMILESC[C@@H](CNc1ccc(C#N)cc1[N+](=O)[O-])Cn1ccnc1
InChIInChI=1S/C14H15N5O2/c1-11(9-18-5-4-16-10-18)8-17-13-3-2-12(7-15)6-14(13)19(20)21/h2-6,10-11,17H,8-9H2,1H3/t11-/m0/s1
InChIKeyNFMJCJYELKCQKL-NSHDSACASA-N
XLogP2.41
TPSA96.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 4-[[(2S)-3-imidazol-1-yl-2-methylpropyl]amino]-3-nitrobenzonitrile?
The IUPAC name of 4-[[(2S)-3-imidazol-1-yl-2-methylpropyl]amino]-3-nitrobenzonitrile (CID 124506096) is 4-[[(2S)-3-imidazol-1-yl-2-methylpropyl]amino]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[[(2S)-3-imidazol-1-yl-2-methylpropyl]amino]-3-nitrobenzonitrile?
The canonical SMILES for 4-[[(2S)-3-imidazol-1-yl-2-methylpropyl]amino]-3-nitrobenzonitrile is C[C@@H](CNc1ccc(C#N)cc1[N+](=O)[O-])Cn1ccnc1.
What is the InChIKey of 4-[[(2S)-3-imidazol-1-yl-2-methylpropyl]amino]-3-nitrobenzonitrile?
The InChIKey is NFMJCJYELKCQKL-NSHDSACASA-N. The full InChI is InChI=1S/C14H15N5O2/c1-11(9-18-5-4-16-10-18)8-17-13-3-2-12(7-15)6-14(13)19(20)21/h2-6,10-11,17H,8-9H2,1H3/t11-/m0/s1.
What are the key properties of 4-[[(2S)-3-imidazol-1-yl-2-methylpropyl]amino]-3-nitrobenzonitrile?
4-[[(2S)-3-imidazol-1-yl-2-methylpropyl]amino]-3-nitrobenzonitrile has a molecular weight of 285.31 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-3-imidazol-1-yl-2-methylpropyl]amino]-3-nitrobenzonitrile is sourced from PubChem (CID 124506096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).