N,N-dimethyl-3-(9-nitro-5,6-dihydropyrrolo[1,2-c][3]benzazepin-11-ylidene)propan-1-amine

C18H21N3O2 — CID 54534525

IUPACN,N-dimethyl-3-(9-nitro-5,6-dihydropyrrolo[1,2-c][3]benzazepin-11-ylidene)propan-1-amine
SMILESCN(C)CCC=C1c2cc([N+](=O)[O-])ccc2CCn2cccc21
InChIInChI=1S/C18H21N3O2/c1-19(2)10-3-5-16-17-13-15(21(22)23)8-7-14(17)9-12-20-11-4-6-18(16)20/h4-8,11,13H,3,9-10,12H2,1-2H3
InChIKeyYYVOAPNNYJCYKQ-UHFFFAOYSA-N
MW311.39 g/mol
LogP3.34
Rot. Bonds4

About N,N-dimethyl-3-(9-nitro-5,6-dihydropyrrolo[1,2-c][3]benzazepin-11-ylidene)propan-1-amine

N,N-dimethyl-3-(9-nitro-5,6-dihydropyrrolo[1,2-c][3]benzazepin-11-ylidene)propan-1-amine (PubChem CID 54534525) has the molecular formula C18H21N3O2 and a molecular weight of 311.39 g/mol. Its IUPAC name is N,N-dimethyl-3-(9-nitro-5,6-dihydropyrrolo[1,2-c][3]benzazepin-11-ylidene)propan-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-3-(9-nitro-5,6-dihydropyrrolo[1,2-c][3]benzazepin-11-ylidene)propan-1-amine
PubChem CID54534525
Molecular FormulaC18H21N3O2
Molecular Weight311.39 g/mol
Exact Mass311.16
IUPAC NameN,N-dimethyl-3-(9-nitro-5,6-dihydropyrrolo[1,2-c][3]benzazepin-11-ylidene)propan-1-amine
SMILESCN(C)CCC=C1c2cc([N+](=O)[O-])ccc2CCn2cccc21
InChIInChI=1S/C18H21N3O2/c1-19(2)10-3-5-16-17-13-15(21(22)23)8-7-14(17)9-12-20-11-4-6-18(16)20/h4-8,11,13H,3,9-10,12H2,1-2H3
InChIKeyYYVOAPNNYJCYKQ-UHFFFAOYSA-N
XLogP3.34
TPSA51.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'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 N,N-dimethyl-3-(9-nitro-5,6-dihydropyrrolo[1,2-c][3]benzazepin-11-ylidene)propan-1-amine?
The IUPAC name of N,N-dimethyl-3-(9-nitro-5,6-dihydropyrrolo[1,2-c][3]benzazepin-11-ylidene)propan-1-amine (CID 54534525) is N,N-dimethyl-3-(9-nitro-5,6-dihydropyrrolo[1,2-c][3]benzazepin-11-ylidene)propan-1-amine.
What is the SMILES notation for N,N-dimethyl-3-(9-nitro-5,6-dihydropyrrolo[1,2-c][3]benzazepin-11-ylidene)propan-1-amine?
The canonical SMILES for N,N-dimethyl-3-(9-nitro-5,6-dihydropyrrolo[1,2-c][3]benzazepin-11-ylidene)propan-1-amine is CN(C)CCC=C1c2cc([N+](=O)[O-])ccc2CCn2cccc21.
What is the InChIKey of N,N-dimethyl-3-(9-nitro-5,6-dihydropyrrolo[1,2-c][3]benzazepin-11-ylidene)propan-1-amine?
The InChIKey is YYVOAPNNYJCYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-19(2)10-3-5-16-17-13-15(21(22)23)8-7-14(17)9-12-20-11-4-6-18(16)20/h4-8,11,13H,3,9-10,12H2,1-2H3.
What are the key properties of N,N-dimethyl-3-(9-nitro-5,6-dihydropyrrolo[1,2-c][3]benzazepin-11-ylidene)propan-1-amine?
N,N-dimethyl-3-(9-nitro-5,6-dihydropyrrolo[1,2-c][3]benzazepin-11-ylidene)propan-1-amine has a molecular weight of 311.39 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-(9-nitro-5,6-dihydropyrrolo[1,2-c][3]benzazepin-11-ylidene)propan-1-amine is sourced from PubChem (CID 54534525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).