N-[2-(8-methyl-1,7-dihydrocyclohepta[b]pyrrol-3-yl)ethyl]-4-nitrocyclohexa-1,3-dien-1-amine

C18H21N3O2 — CID 130217821

IUPACN-[2-(8-methyl-1,7-dihydrocyclohepta[b]pyrrol-3-yl)ethyl]-4-nitrocyclohexa-1,3-dien-1-amine
SMILESCC1=c2[nH]cc(CCNC3=CC=C([N+](=O)[O-])CC3)c2=CC=CC1
InChIInChI=1S/C18H21N3O2/c1-13-4-2-3-5-17-14(12-20-18(13)17)10-11-19-15-6-8-16(9-7-15)21(22)23/h2-3,5-6,8,12,19-20H,4,7,9-11H2,1H3
InChIKeyZDRSBIDPRVGUBW-UHFFFAOYSA-N
MW311.38 g/mol
LogP1.90
Rot. Bonds5

About N-[2-(8-methyl-1,7-dihydrocyclohepta[b]pyrrol-3-yl)ethyl]-4-nitrocyclohexa-1,3-dien-1-amine

N-[2-(8-methyl-1,7-dihydrocyclohepta[b]pyrrol-3-yl)ethyl]-4-nitrocyclohexa-1,3-dien-1-amine (PubChem CID 130217821) has the molecular formula C18H21N3O2 and a molecular weight of 311.38 g/mol. Its IUPAC name is N-[2-(8-methyl-1,7-dihydrocyclohepta[b]pyrrol-3-yl)ethyl]-4-nitrocyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound NameN-[2-(8-methyl-1,7-dihydrocyclohepta[b]pyrrol-3-yl)ethyl]-4-nitrocyclohexa-1,3-dien-1-amine
PubChem CID130217821
Molecular FormulaC18H21N3O2
Molecular Weight311.38 g/mol
Exact Mass311.16
IUPAC NameN-[2-(8-methyl-1,7-dihydrocyclohepta[b]pyrrol-3-yl)ethyl]-4-nitrocyclohexa-1,3-dien-1-amine
SMILESCC1=c2[nH]cc(CCNC3=CC=C([N+](=O)[O-])CC3)c2=CC=CC1
InChIInChI=1S/C18H21N3O2/c1-13-4-2-3-5-17-14(12-20-18(13)17)10-11-19-15-6-8-16(9-7-15)21(22)23/h2-3,5-6,8,12,19-20H,4,7,9-11H2,1H3
InChIKeyZDRSBIDPRVGUBW-UHFFFAOYSA-N
XLogP1.90
TPSA70.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 N-[2-(8-methyl-1,7-dihydrocyclohepta[b]pyrrol-3-yl)ethyl]-4-nitrocyclohexa-1,3-dien-1-amine?
The IUPAC name of N-[2-(8-methyl-1,7-dihydrocyclohepta[b]pyrrol-3-yl)ethyl]-4-nitrocyclohexa-1,3-dien-1-amine (CID 130217821) is N-[2-(8-methyl-1,7-dihydrocyclohepta[b]pyrrol-3-yl)ethyl]-4-nitrocyclohexa-1,3-dien-1-amine.
What is the SMILES notation for N-[2-(8-methyl-1,7-dihydrocyclohepta[b]pyrrol-3-yl)ethyl]-4-nitrocyclohexa-1,3-dien-1-amine?
The canonical SMILES for N-[2-(8-methyl-1,7-dihydrocyclohepta[b]pyrrol-3-yl)ethyl]-4-nitrocyclohexa-1,3-dien-1-amine is CC1=c2[nH]cc(CCNC3=CC=C([N+](=O)[O-])CC3)c2=CC=CC1.
What is the InChIKey of N-[2-(8-methyl-1,7-dihydrocyclohepta[b]pyrrol-3-yl)ethyl]-4-nitrocyclohexa-1,3-dien-1-amine?
The InChIKey is ZDRSBIDPRVGUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-13-4-2-3-5-17-14(12-20-18(13)17)10-11-19-15-6-8-16(9-7-15)21(22)23/h2-3,5-6,8,12,19-20H,4,7,9-11H2,1H3.
What are the key properties of N-[2-(8-methyl-1,7-dihydrocyclohepta[b]pyrrol-3-yl)ethyl]-4-nitrocyclohexa-1,3-dien-1-amine?
N-[2-(8-methyl-1,7-dihydrocyclohepta[b]pyrrol-3-yl)ethyl]-4-nitrocyclohexa-1,3-dien-1-amine has a molecular weight of 311.38 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(8-methyl-1,7-dihydrocyclohepta[b]pyrrol-3-yl)ethyl]-4-nitrocyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 130217821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).