(4-nitrophenyl)methyl 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate

C20H18N2O4 — CID 50887965

IUPAC(4-nitrophenyl)methyl 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)c1ccc2[nH]c3c(c2c1)CCCC3
InChIInChI=1S/C20H18N2O4/c23-20(26-12-13-5-8-15(9-6-13)22(24)25)14-7-10-19-17(11-14)16-3-1-2-4-18(16)21-19/h5-11,21H,1-4,12H2
InChIKeyVNWZORNZFRRNCZ-UHFFFAOYSA-N
MW350.37 g/mol
LogP4.31
Rot. Bonds4

About (4-nitrophenyl)methyl 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate

(4-nitrophenyl)methyl 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate (PubChem CID 50887965) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
PubChem CID50887965
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Name(4-nitrophenyl)methyl 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)c1ccc2[nH]c3c(c2c1)CCCC3
InChIInChI=1S/C20H18N2O4/c23-20(26-12-13-5-8-15(9-6-13)22(24)25)14-7-10-19-17(11-14)16-3-1-2-4-18(16)21-19/h5-11,21H,1-4,12H2
InChIKeyVNWZORNZFRRNCZ-UHFFFAOYSA-N
XLogP4.31
TPSA85.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl)methyl naphthalene-2-carboxylate
CID 2507538
[2-(benzylamino)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 55321421
4-[(4-nitrobenzoyl)oxymethyl]benzoic acid
CID 126210852
7-nitro-2,3,4,9-tetrahydro-1H-carbazole
CID 15621612
(4-nitrophenyl)methyl 3-(dimethylamino)benzoate
CID 2365158
[(2S)-1-amino-1-oxopropan-2-yl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 7404453
7-nitro-2,3,4,10-tetrahydro-1H-acridin-9-one
CID 6324703
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 7404422
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 2449280
3-oxobutan-2-yl 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 46792554
(4-nitrophenyl)methyl 4-(azepan-1-yl)-3-nitrobenzoate
CID 3416558
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 2433964

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate (CID 50887965) is (4-nitrophenyl)methyl 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate is O=C(OCc1ccc([N+](=O)[O-])cc1)c1ccc2[nH]c3c(c2c1)CCCC3.
What is the InChIKey of (4-nitrophenyl)methyl 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate?
The InChIKey is VNWZORNZFRRNCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4/c23-20(26-12-13-5-8-15(9-6-13)22(24)25)14-7-10-19-17(11-14)16-3-1-2-4-18(16)21-19/h5-11,21H,1-4,12H2.
What are the key properties of (4-nitrophenyl)methyl 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate?
(4-nitrophenyl)methyl 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate has a molecular weight of 350.37 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate is sourced from PubChem (CID 50887965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).